(4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;hydrazine;1-phenylhexan-1-one;dihydrochloride

C108H146Cl2N12O13 — CID 158442381

IUPAC(4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;hydrazine;1-phenylhexan-1-one;dihydrochloride
SMILESCCCCC(C(=O)C(=O)OCC)C(=O)c1ccccc1.CCCCCC(=O)c1ccccc1.CCCCc1c(-c2ccccc2)n[nH]c1C(=O)OCC.CCCCc1c(-c2ccccc2)nn(C)c1C(=O)OCC.CCCCc1c(-c2ccccc2)nn(C)c1CO.CCCCc1c(C(=O)OCC)nn(C)c1-c1ccccc1.CCCCc1c(CO)nn(C)c1-c1ccccc1.Cl.Cl.NN
InChIInChI=1S/2C17H22N2O2.C16H20N2O2.C16H20O4.2C15H20N2O.C12H16O.2ClH.H4N2/c1-4-6-12-14-15(17(20)21-5-2)18-19(3)16(14)13-10-8-7-9-11-13;1-4-6-12-14-15(13-10-8-7-9-11-13)18-19(3)16(14)17(20)21-5-2;1-3-5-11-13-14(12-9-7-6-8-10-12)17-18-15(13)16(19)20-4-2;1-3-5-11-13(15(18)16(19)20-4-2)14(17)12-9-7-6-8-10-12;1-3-4-10-13-14(11-18)17(2)16-15(13)12-8-6-5-7-9-12;1-3-4-10-13-14(11-18)16-17(2)15(13)12-8-6-5-7-9-12;1-2-3-5-10-12(13)11-8-6-4-7-9-11;;;1-2/h2*7-11H,4-6,12H2,1-3H3;6-10H,3-5,11H2,1-2H3,(H,17,18);6-10,13H,3-5,11H2,1-2H3;2*5-9,18H,3-4,10-11H2,1-2H3;4,6-9H,2-3,5,10H2,1H3;2*1H;1-2H2
InChIKeyXEPSLGTWXKPFRV-UHFFFAOYSA-N
MW1891.33 g/mol
LogP22.57
Rot. Bonds41

About (4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;hydrazine;1-phenylhexan-1-one;dihydrochloride

(4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;hydrazine;1-phenylhexan-1-one;dihydrochloride (PubChem CID 158442381) has the molecular formula C108H146Cl2N12O13 and a molecular weight of 1891.33 g/mol. Its IUPAC name is (4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;hydrazine;1-phenylhexan-1-one;dihydrochloride.

Molecular Properties

Compound Name(4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;hydrazine;1-phenylhexan-1-one;dihydrochloride
PubChem CID158442381
Molecular FormulaC108H146Cl2N12O13
Molecular Weight1891.33 g/mol
Exact Mass1889.05
IUPAC Name(4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;hydrazine;1-phenylhexan-1-one;dihydrochloride
SMILESCCCCC(C(=O)C(=O)OCC)C(=O)c1ccccc1.CCCCCC(=O)c1ccccc1.CCCCc1c(-c2ccccc2)n[nH]c1C(=O)OCC.CCCCc1c(-c2ccccc2)nn(C)c1C(=O)OCC.CCCCc1c(-c2ccccc2)nn(C)c1CO.CCCCc1c(C(=O)OCC)nn(C)c1-c1ccccc1.CCCCc1c(CO)nn(C)c1-c1ccccc1.Cl.Cl.NN
InChIInChI=1S/2C17H22N2O2.C16H20N2O2.C16H20O4.2C15H20N2O.C12H16O.2ClH.H4N2/c1-4-6-12-14-15(17(20)21-5-2)18-19(3)16(14)13-10-8-7-9-11-13;1-4-6-12-14-15(13-10-8-7-9-11-13)18-19(3)16(14)17(20)21-5-2;1-3-5-11-13-14(12-9-7-6-8-10-12)17-18-15(13)16(19)20-4-2;1-3-5-11-13(15(18)16(19)20-4-2)14(17)12-9-7-6-8-10-12;1-3-4-10-13-14(11-18)17(2)16-15(13)12-8-6-5-7-9-12;1-3-4-10-13-14(11-18)16-17(2)15(13)12-8-6-5-7-9-12;1-2-3-5-10-12(13)11-8-6-4-7-9-11;;;1-2/h2*7-11H,4-6,12H2,1-3H3;6-10H,3-5,11H2,1-2H3,(H,17,18);6-10,13H,3-5,11H2,1-2H3;2*5-9,18H,3-4,10-11H2,1-2H3;4,6-9H,2-3,5,10H2,1H3;2*1H;1-2H2
InChIKeyXEPSLGTWXKPFRV-UHFFFAOYSA-N
XLogP22.57
TPSA348.87 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds41
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001891.33
LogP ≤ 522.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze (4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;hydrazine;1-phenylhexan-1-one;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(4-butyl-2-methyl-3-phenyl-1H-pyrazol-2-ium-5-yl)methanol;bis((4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol);ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylhexan-1-one
CID 157261879
(4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;deuterio(fluoro)methane;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylhexan-1-one
CID 157950384
ethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;methane
CID 158607039
Magnesium;1-(4-bromophenyl)ethanone;2-[5-(4-bromophenyl)-1-(2-methylpropyl)pyrazol-3-yl]propan-2-ol;carbanide;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;bis(ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate);ethyl 2-oxopropanoate;methane;methanol;2-methylpropylhydrazine;bromide;hydrochloride
CID 158633338
[1-[(2-chlorophenyl)methyl]-5-phenylpyrazol-3-yl]methanol;2-[[1-[(2-chlorophenyl)methyl]-5-phenylpyrazol-3-yl]methoxy]-2-methylpropanoic acid;methyl 1-[(2-chlorophenyl)methyl]-5-phenylpyrazole-3-carboxylate;methyl 2-[[1-[(2-chlorophenyl)methyl]-5-phenylpyrazol-3-yl]methoxy]-2-methylpropanoate;methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 159268274
lithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 3-methyl-2,4-dioxo-4-phenylbutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one
CID 160968942
ethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;2-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 161912076

Frequently Asked Questions

What is the IUPAC name of (4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;hydrazine;1-phenylhexan-1-one;dihydrochloride?
The IUPAC name of (4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;hydrazine;1-phenylhexan-1-one;dihydrochloride (CID 158442381) is (4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;hydrazine;1-phenylhexan-1-one;dihydrochloride.
What is the SMILES notation for (4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;hydrazine;1-phenylhexan-1-one;dihydrochloride?
The canonical SMILES for (4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;hydrazine;1-phenylhexan-1-one;dihydrochloride is CCCCC(C(=O)C(=O)OCC)C(=O)c1ccccc1.CCCCCC(=O)c1ccccc1.CCCCc1c(-c2ccccc2)n[nH]c1C(=O)OCC.CCCCc1c(-c2ccccc2)nn(C)c1C(=O)OCC.CCCCc1c(-c2ccccc2)nn(C)c1CO.CCCCc1c(C(=O)OCC)nn(C)c1-c1ccccc1.CCCCc1c(CO)nn(C)c1-c1ccccc1.Cl.Cl.NN.
What is the InChIKey of (4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;hydrazine;1-phenylhexan-1-one;dihydrochloride?
The InChIKey is XEPSLGTWXKPFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H22N2O2.C16H20N2O2.C16H20O4.2C15H20N2O.C12H16O.2ClH.H4N2/c1-4-6-12-14-15(17(20)21-5-2)18-19(3)16(14)13-10-8-7-9-11-13;1-4-6-12-14-15(13-10-8-7-9-11-13)18-19(3)16(14)17(20)21-5-2;1-3-5-11-13-14(12-9-7-6-8-10-12)17-18-15(13)16(19)20-4-2;1-3-5-11-13(15(18)16(19)20-4-2)14(17)12-9-7-6-8-10-12;1-3-4-10-13-14(11-18)17(2)16-15(13)12-8-6-5-7-9-12;1-3-4-10-13-14(11-18)16-17(2)15(13)12-8-6-5-7-9-12;1-2-3-5-10-12(13)11-8-6-4-7-9-11;;;1-2/h2*7-11H,4-6,12H2,1-3H3;6-10H,3-5,11H2,1-2H3,(H,17,18);6-10,13H,3-5,11H2,1-2H3;2*5-9,18H,3-4,10-11H2,1-2H3;4,6-9H,2-3,5,10H2,1H3;2*1H;1-2H2.
What are the key properties of (4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;hydrazine;1-phenylhexan-1-one;dihydrochloride?
(4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;hydrazine;1-phenylhexan-1-one;dihydrochloride has a molecular weight of 1891.33 g/mol, XLogP of 22.57, 41 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;hydrazine;1-phenylhexan-1-one;dihydrochloride is sourced from PubChem (CID 158442381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).