(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

C106H139N10O12+ — CID 157261879

IUPAC(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
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(-c2ccccc2)nn(C)c1CO.CCCCc1c(CO)[nH][n+](C)c1-c1ccccc1
InChIInChI=1S/C17H22N2O2.C16H20N2O2.C16H20O4.3C15H20N2O.C12H16O/c1-4-6-12-14-15(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;2*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/h7-11H,4-6,12H2,1-3H3;6-10H,3-5,11H2,1-2H3,(H,17,18);6-10,13H,3-5,11H2,1-2H3;3*5-9,18H,3-4,10-11H2,1-2H3;4,6-9H,2-3,5,10H2,1H3/p+1
InChIKeyNFAQBPPIGAHNJI-UHFFFAOYSA-O
MW1745.34 g/mol
LogP21.65
Rot. Bonds40

About (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

(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 (PubChem CID 157261879) has the molecular formula C106H139N10O12+ and a molecular weight of 1745.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157261879
Molecular FormulaC106H139N10O12+
Molecular Weight1745.34 g/mol
Exact Mass1744.06
IUPAC Name(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
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(-c2ccccc2)nn(C)c1CO.CCCCc1c(CO)[nH][n+](C)c1-c1ccccc1
InChIInChI=1S/C17H22N2O2.C16H20N2O2.C16H20O4.3C15H20N2O.C12H16O/c1-4-6-12-14-15(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;2*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/h7-11H,4-6,12H2,1-3H3;6-10H,3-5,11H2,1-2H3,(H,17,18);6-10,13H,3-5,11H2,1-2H3;3*5-9,18H,3-4,10-11H2,1-2H3;4,6-9H,2-3,5,10H2,1H3/p+1
InChIKeyNFAQBPPIGAHNJI-UHFFFAOYSA-O
XLogP21.65
TPSA292.61 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds40
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001745.34
LogP ≤ 521.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
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
ethyl 1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 159559026
ethyl 5-methyl-2,4-dioxo-6-phenylhexanoate;ethyl 5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylate;3-methyl-4-phenylbutan-2-one;2-methyl-3-phenylpropanoic acid;5-(1-phenylpropan-2-yl)-1H-pyrazole-3-carboxylic acid
CID 159851370
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
CID 160997789
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
Ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate;1-(4-fluorophenyl)ethanone;3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylic acid
CID 164004472

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(-c2ccccc2)nn(C)c1CO.CCCCc1c(CO)[nH][n+](C)c1-c1ccccc1.
What is the InChIKey of (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?
The InChIKey is NFAQBPPIGAHNJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N2O2.C16H20N2O2.C16H20O4.3C15H20N2O.C12H16O/c1-4-6-12-14-15(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;2*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/h7-11H,4-6,12H2,1-3H3;6-10H,3-5,11H2,1-2H3,(H,17,18);6-10,13H,3-5,11H2,1-2H3;3*5-9,18H,3-4,10-11H2,1-2H3;4,6-9H,2-3,5,10H2,1H3/p+1.
What are the key properties of (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?
(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 has a molecular weight of 1745.34 g/mol, XLogP of 21.65, 40 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157261879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).