cumene;3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazole;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-yl-2H-benzimidazole;3-propan-2-yl-2H-indazole;2-propan-2-yl-2H-indole;3-propan-2-yl-2H-indole;4-propan-2-ylphenol;2-(4-propan-2-ylphenyl)ethanol;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine

C131H172FN15O2 — CID 158712735

IUPACcumene;3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazole;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-yl-2H-benzimidazole;3-propan-2-yl-2H-indazole;2-propan-2-yl-2H-indole;3-propan-2-yl-2H-indole;4-propan-2-ylphenol;2-(4-propan-2-ylphenyl)ethanol;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
SMILESCC(C)C1=c2ccccc2=NC1.CC(C)C1C=c2ccccc2=N1.CC(C)C1N=c2ccccc2=N1.CC(C)c1[nH]nc2ccccc12.CC(C)c1cc(-c2ccc(F)cc2)n[nH]1.CC(C)c1ccc(CCO)cc1.CC(C)c1ccc(N)cc1.CC(C)c1ccc(O)cc1.CC(C)c1cccc(N)c1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccn[nH]1.CC(C)c1ccncc1
InChIInChI=1S/C12H13FN2.2C11H13N.C11H16O.2C10H12N2.2C9H13N.C9H12O.C9H12.3C8H11N.C6H10N2/c1-8(2)11-7-12(15-14-11)9-3-5-10(13)6-4-9;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-9(2)11-5-3-10(4-6-11)7-8-12;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)10-8-5-3-4-6-9(8)11-12-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-5(2)6-3-4-7-8-6/h3-8H,1-2H3,(H,14,15);3-6,8H,7H2,1-2H3;3-8,11H,1-2H3;3-6,9,12H,7-8H2,1-2H3;3-7,10H,1-2H3;3-7H,1-2H3,(H,11,12);2*3-7H,10H2,1-2H3;3-7,10H,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;3-5H,1-2H3,(H,7,8)
InChIKeyIIXWAIWVIMESJV-UHFFFAOYSA-N
MW2007.92 g/mol
LogP29.80
Rot. Bonds17

About cumene;3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazole;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-yl-2H-benzimidazole;3-propan-2-yl-2H-indazole;2-propan-2-yl-2H-indole;3-propan-2-yl-2H-indole;4-propan-2-ylphenol;2-(4-propan-2-ylphenyl)ethanol;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine

cumene;3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazole;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-yl-2H-benzimidazole;3-propan-2-yl-2H-indazole;2-propan-2-yl-2H-indole;3-propan-2-yl-2H-indole;4-propan-2-ylphenol;2-(4-propan-2-ylphenyl)ethanol;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine (PubChem CID 158712735) has the molecular formula C131H172FN15O2 and a molecular weight of 2007.92 g/mol. Its IUPAC name is cumene;3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazole;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-yl-2H-benzimidazole;3-propan-2-yl-2H-indazole;2-propan-2-yl-2H-indole;3-propan-2-yl-2H-indole;4-propan-2-ylphenol;2-(4-propan-2-ylphenyl)ethanol;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine.

Molecular Properties

Compound Namecumene;3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazole;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-yl-2H-benzimidazole;3-propan-2-yl-2H-indazole;2-propan-2-yl-2H-indole;3-propan-2-yl-2H-indole;4-propan-2-ylphenol;2-(4-propan-2-ylphenyl)ethanol;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
PubChem CID158712735
Molecular FormulaC131H172FN15O2
Molecular Weight2007.92 g/mol
Exact Mass2006.38
IUPAC Namecumene;3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazole;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-yl-2H-benzimidazole;3-propan-2-yl-2H-indazole;2-propan-2-yl-2H-indole;3-propan-2-yl-2H-indole;4-propan-2-ylphenol;2-(4-propan-2-ylphenyl)ethanol;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
SMILESCC(C)C1=c2ccccc2=NC1.CC(C)C1C=c2ccccc2=N1.CC(C)C1N=c2ccccc2=N1.CC(C)c1[nH]nc2ccccc12.CC(C)c1cc(-c2ccc(F)cc2)n[nH]1.CC(C)c1ccc(CCO)cc1.CC(C)c1ccc(N)cc1.CC(C)c1ccc(O)cc1.CC(C)c1cccc(N)c1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccn[nH]1.CC(C)c1ccncc1
InChIInChI=1S/C12H13FN2.2C11H13N.C11H16O.2C10H12N2.2C9H13N.C9H12O.C9H12.3C8H11N.C6H10N2/c1-8(2)11-7-12(15-14-11)9-3-5-10(13)6-4-9;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-9(2)11-5-3-10(4-6-11)7-8-12;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)10-8-5-3-4-6-9(8)11-12-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-5(2)6-3-4-7-8-6/h3-8H,1-2H3,(H,14,15);3-6,8H,7H2,1-2H3;3-8,11H,1-2H3;3-6,9,12H,7-8H2,1-2H3;3-7,10H,1-2H3;3-7H,1-2H3,(H,11,12);2*3-7H,10H2,1-2H3;3-7,10H,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;3-5H,1-2H3,(H,7,8)
InChIKeyIIXWAIWVIMESJV-UHFFFAOYSA-N
XLogP29.80
TPSA266.65 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002007.92
LogP ≤ 529.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze cumene;3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazole;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-yl-2H-benzimidazole;3-propan-2-yl-2H-indazole;2-propan-2-yl-2H-indole;3-propan-2-yl-2H-indole;4-propan-2-ylphenol;2-(4-propan-2-ylphenyl)ethanol;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine with MolForge

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Launch Full Analysis

Related Compounds

3-[2-[5-[5-[[cyclohexyl(hydroxy)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol
CID 137308967
3-fluoro-5-[2-[5-[5-[(1-hydroxy-2-phenylethyl)amino]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenol
CID 137379646
3-fluoro-5-[2-[5-[5-[(1-hydroxy-2-phenylethyl)amino]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenol
CID 137551335
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenol
CID 155317912
5-(4-fluorophenyl)-6-(oxan-4-yl)-7-pyridin-4-yl-1H-pyrrolo[2,3-f]indazole;bis(2,2,2-trifluoro-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]ethanol)
CID 157284363
isoquinolin-7-ol;isoquinolin-7-yl trifluoromethanesulfonate;7-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline
CID 159288010
2,5-difluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;bis(7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine);4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol
CID 159476400
cumene;3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazole;5-fluoro-2-propan-2-ylaniline;5-methyl-2-propan-2-ylaniline;2-propan-2-ylaniline;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-yl-2H-benzimidazole;3-propan-2-yl-2H-indazole;2-propan-2-yl-2H-indole;3-propan-2-yl-2H-indole;4-propan-2-ylphenol;2-(4-propan-2-ylphenyl)ethanol;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)aniline
CID 161241172
cumene;3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazole;4-propan-2-ylaniline;2-propan-2-yl-2H-benzimidazole;3-propan-2-yl-2H-indazole;2-propan-2-yl-2H-indole;3-propan-2-yl-2H-indole;4-propan-2-ylphenol;2-(4-propan-2-ylphenyl)ethanol;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 157102469
2-fluoro-4-(2-methyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;4-[1-(2-hydroxyethanimidoyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol;N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)benzenecarboximidamide;dihydrochloride
CID 158072757
4-[[cyclohexen-1-yl(isoquinolin-1-yl)methylidene]amino]-2-methanimidoylaniline;7-(7,8-dihydroquinolin-3-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine;4-[2-[(E,4E)-4-(3-methylidene-2-pyridinylidene)but-2-enyl]cyclohexen-1-yl]-1H-indazol-5-amine;(1E,3E)-1-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)hexa-1,3,5-trien-3-ol;4-(9-methyl-8-propyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenol;hydrochloride;hydrofluoride
CID 158427010
5-[2-(3-cyclopropylphenyl)-3-pyridinyl]-1H-isoindole;5-[2-(3-ethylphenyl)-3-pyridinyl]-1H-isoindole;4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoyl-N-methylaniline;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methyl-1H-isoindole;1-methyl-5-[2-(3-methylphenyl)-3-pyridinyl]indazole;3-methyl-5-[2-(3-methylphenyl)-3-pyridinyl]-1H-isoindole;3-[3-(1H-pyrazolo[4,5-b]pyridin-6-yl)-2-pyridinyl]phenol
CID 158440362

Frequently Asked Questions

What is the IUPAC name of cumene;3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazole;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-yl-2H-benzimidazole;3-propan-2-yl-2H-indazole;2-propan-2-yl-2H-indole;3-propan-2-yl-2H-indole;4-propan-2-ylphenol;2-(4-propan-2-ylphenyl)ethanol;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine?
The IUPAC name of cumene;3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazole;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-yl-2H-benzimidazole;3-propan-2-yl-2H-indazole;2-propan-2-yl-2H-indole;3-propan-2-yl-2H-indole;4-propan-2-ylphenol;2-(4-propan-2-ylphenyl)ethanol;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine (CID 158712735) is cumene;3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazole;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-yl-2H-benzimidazole;3-propan-2-yl-2H-indazole;2-propan-2-yl-2H-indole;3-propan-2-yl-2H-indole;4-propan-2-ylphenol;2-(4-propan-2-ylphenyl)ethanol;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine.
What is the SMILES notation for cumene;3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazole;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-yl-2H-benzimidazole;3-propan-2-yl-2H-indazole;2-propan-2-yl-2H-indole;3-propan-2-yl-2H-indole;4-propan-2-ylphenol;2-(4-propan-2-ylphenyl)ethanol;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine?
The canonical SMILES for cumene;3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazole;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-yl-2H-benzimidazole;3-propan-2-yl-2H-indazole;2-propan-2-yl-2H-indole;3-propan-2-yl-2H-indole;4-propan-2-ylphenol;2-(4-propan-2-ylphenyl)ethanol;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine is CC(C)C1=c2ccccc2=NC1.CC(C)C1C=c2ccccc2=N1.CC(C)C1N=c2ccccc2=N1.CC(C)c1[nH]nc2ccccc12.CC(C)c1cc(-c2ccc(F)cc2)n[nH]1.CC(C)c1ccc(CCO)cc1.CC(C)c1ccc(N)cc1.CC(C)c1ccc(O)cc1.CC(C)c1cccc(N)c1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccn[nH]1.CC(C)c1ccncc1.
What is the InChIKey of cumene;3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazole;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-yl-2H-benzimidazole;3-propan-2-yl-2H-indazole;2-propan-2-yl-2H-indole;3-propan-2-yl-2H-indole;4-propan-2-ylphenol;2-(4-propan-2-ylphenyl)ethanol;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine?
The InChIKey is IIXWAIWVIMESJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2.2C11H13N.C11H16O.2C10H12N2.2C9H13N.C9H12O.C9H12.3C8H11N.C6H10N2/c1-8(2)11-7-12(15-14-11)9-3-5-10(13)6-4-9;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-9(2)11-5-3-10(4-6-11)7-8-12;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)10-8-5-3-4-6-9(8)11-12-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-5(2)6-3-4-7-8-6/h3-8H,1-2H3,(H,14,15);3-6,8H,7H2,1-2H3;3-8,11H,1-2H3;3-6,9,12H,7-8H2,1-2H3;3-7,10H,1-2H3;3-7H,1-2H3,(H,11,12);2*3-7H,10H2,1-2H3;3-7,10H,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;3-5H,1-2H3,(H,7,8).
What are the key properties of cumene;3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazole;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-yl-2H-benzimidazole;3-propan-2-yl-2H-indazole;2-propan-2-yl-2H-indole;3-propan-2-yl-2H-indole;4-propan-2-ylphenol;2-(4-propan-2-ylphenyl)ethanol;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine?
cumene;3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazole;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-yl-2H-benzimidazole;3-propan-2-yl-2H-indazole;2-propan-2-yl-2H-indole;3-propan-2-yl-2H-indole;4-propan-2-ylphenol;2-(4-propan-2-ylphenyl)ethanol;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine has a molecular weight of 2007.92 g/mol, XLogP of 29.80, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazole;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-yl-2H-benzimidazole;3-propan-2-yl-2H-indazole;2-propan-2-yl-2H-indole;3-propan-2-yl-2H-indole;4-propan-2-ylphenol;2-(4-propan-2-ylphenyl)ethanol;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine is sourced from PubChem (CID 158712735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).