5-benzyl-3-propan-2-yl-1H-pyrazole;5-(dicyclopropylmethyl)-3-propan-2-yl-1H-pyrazole;4-fluoroaniline;5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole

C45H55F4N7 — CID 144988107

IUPAC5-benzyl-3-propan-2-yl-1H-pyrazole;5-(dicyclopropylmethyl)-3-propan-2-yl-1H-pyrazole;4-fluoroaniline;5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole
SMILESCC(C)c1cc(-c2ccc(C(F)(F)F)cc2)n[nH]1.CC(C)c1cc(C(C2CC2)C2CC2)[nH]n1.CC(C)c1cc(Cc2ccccc2)[nH]n1.Nc1ccc(F)cc1
InChIInChI=1S/C13H13F3N2.C13H20N2.C13H16N2.C6H6FN/c1-8(2)11-7-12(18-17-11)9-3-5-10(6-4-9)13(14,15)16;1-8(2)11-7-12(15-14-11)13(9-3-4-9)10-5-6-10;1-10(2)13-9-12(14-15-13)8-11-6-4-3-5-7-11;7-5-1-3-6(8)4-2-5/h3-8H,1-2H3,(H,17,18);7-10,13H,3-6H2,1-2H3,(H,14,15);3-7,9-10H,8H2,1-2H3,(H,14,15);1-4H,8H2
InChIKeyRJNWSTIIJLPHAC-UHFFFAOYSA-N
MW769.98 g/mol
LogP12.19
Rot. Bonds9

About 5-benzyl-3-propan-2-yl-1H-pyrazole;5-(dicyclopropylmethyl)-3-propan-2-yl-1H-pyrazole;4-fluoroaniline;5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole

5-benzyl-3-propan-2-yl-1H-pyrazole;5-(dicyclopropylmethyl)-3-propan-2-yl-1H-pyrazole;4-fluoroaniline;5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole (PubChem CID 144988107) has the molecular formula C45H55F4N7 and a molecular weight of 769.98 g/mol. Its IUPAC name is 5-benzyl-3-propan-2-yl-1H-pyrazole;5-(dicyclopropylmethyl)-3-propan-2-yl-1H-pyrazole;4-fluoroaniline;5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole.

Molecular Properties

Compound Name5-benzyl-3-propan-2-yl-1H-pyrazole;5-(dicyclopropylmethyl)-3-propan-2-yl-1H-pyrazole;4-fluoroaniline;5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole
PubChem CID144988107
Molecular FormulaC45H55F4N7
Molecular Weight769.98 g/mol
Exact Mass769.45
IUPAC Name5-benzyl-3-propan-2-yl-1H-pyrazole;5-(dicyclopropylmethyl)-3-propan-2-yl-1H-pyrazole;4-fluoroaniline;5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole
SMILESCC(C)c1cc(-c2ccc(C(F)(F)F)cc2)n[nH]1.CC(C)c1cc(C(C2CC2)C2CC2)[nH]n1.CC(C)c1cc(Cc2ccccc2)[nH]n1.Nc1ccc(F)cc1
InChIInChI=1S/C13H13F3N2.C13H20N2.C13H16N2.C6H6FN/c1-8(2)11-7-12(18-17-11)9-3-5-10(6-4-9)13(14,15)16;1-8(2)11-7-12(15-14-11)13(9-3-4-9)10-5-6-10;1-10(2)13-9-12(14-15-13)8-11-6-4-3-5-7-11;7-5-1-3-6(8)4-2-5/h3-8H,1-2H3,(H,17,18);7-10,13H,3-6H2,1-2H3,(H,14,15);3-7,9-10H,8H2,1-2H3,(H,14,15);1-4H,8H2
InChIKeyRJNWSTIIJLPHAC-UHFFFAOYSA-N
XLogP12.19
TPSA112.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.98
LogP ≤ 512.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-5-[4-(3-phenyl-1H-pyrazol-5-yl)phenyl]-1H-pyrazole
CID 11089757
5-[1,1,2,2,3,3,4,4-octafluoro-4-(3-phenyl-1H-pyrazol-5-yl)butyl]-3-phenyl-1H-pyrazole
CID 4324453
5-(4-fluorophenyl)-3-[4-(4-fluorophenyl)phenyl]-1H-pyrazole
CID 44547217
5-[4-(trifluoromethyl)phenyl]-3-[3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 118529580
5-methyl-3-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrazole
CID 141269239
3-(2,4-difluorophenyl)-5-[2-(4-phenylcyclohexyl)ethyl]-1H-pyrazole
CID 141288586
3,3'-(Ethylenedi-p-phenylene)bis(5-methylpyrazole)
CID 129804114
CID 139090023
CID 139090023
5,5'-(1,1,2,2-Tetrafluoro-1,2-ethanediyl)bis(3-phenyl-1H-pyrazole)
CID 1069290
5-[difluoro-(3-phenyl-1H-pyrazol-5-yl)methyl]-3-phenyl-1H-pyrazole
CID 12640729
Tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide
CID 139167633
3-propan-2-yl-5-[[4-[2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl]phenyl]methyl]-1H-pyrazole
CID 162574633

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-propan-2-yl-1H-pyrazole;5-(dicyclopropylmethyl)-3-propan-2-yl-1H-pyrazole;4-fluoroaniline;5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole?
The IUPAC name of 5-benzyl-3-propan-2-yl-1H-pyrazole;5-(dicyclopropylmethyl)-3-propan-2-yl-1H-pyrazole;4-fluoroaniline;5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole (CID 144988107) is 5-benzyl-3-propan-2-yl-1H-pyrazole;5-(dicyclopropylmethyl)-3-propan-2-yl-1H-pyrazole;4-fluoroaniline;5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole.
What is the SMILES notation for 5-benzyl-3-propan-2-yl-1H-pyrazole;5-(dicyclopropylmethyl)-3-propan-2-yl-1H-pyrazole;4-fluoroaniline;5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole?
The canonical SMILES for 5-benzyl-3-propan-2-yl-1H-pyrazole;5-(dicyclopropylmethyl)-3-propan-2-yl-1H-pyrazole;4-fluoroaniline;5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole is CC(C)c1cc(-c2ccc(C(F)(F)F)cc2)n[nH]1.CC(C)c1cc(C(C2CC2)C2CC2)[nH]n1.CC(C)c1cc(Cc2ccccc2)[nH]n1.Nc1ccc(F)cc1.
What is the InChIKey of 5-benzyl-3-propan-2-yl-1H-pyrazole;5-(dicyclopropylmethyl)-3-propan-2-yl-1H-pyrazole;4-fluoroaniline;5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole?
The InChIKey is RJNWSTIIJLPHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2.C13H20N2.C13H16N2.C6H6FN/c1-8(2)11-7-12(18-17-11)9-3-5-10(6-4-9)13(14,15)16;1-8(2)11-7-12(15-14-11)13(9-3-4-9)10-5-6-10;1-10(2)13-9-12(14-15-13)8-11-6-4-3-5-7-11;7-5-1-3-6(8)4-2-5/h3-8H,1-2H3,(H,17,18);7-10,13H,3-6H2,1-2H3,(H,14,15);3-7,9-10H,8H2,1-2H3,(H,14,15);1-4H,8H2.
What are the key properties of 5-benzyl-3-propan-2-yl-1H-pyrazole;5-(dicyclopropylmethyl)-3-propan-2-yl-1H-pyrazole;4-fluoroaniline;5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole?
5-benzyl-3-propan-2-yl-1H-pyrazole;5-(dicyclopropylmethyl)-3-propan-2-yl-1H-pyrazole;4-fluoroaniline;5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole has a molecular weight of 769.98 g/mol, XLogP of 12.19, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-propan-2-yl-1H-pyrazole;5-(dicyclopropylmethyl)-3-propan-2-yl-1H-pyrazole;4-fluoroaniline;5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole is sourced from PubChem (CID 144988107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).