[(3R)-2-benzyl-4-butyl-3-cyclohexyl-3H-pyrazol-1-yl]-phenylmethanone

C27H34N2O — CID 102499442

IUPAC[(3R)-2-benzyl-4-butyl-3-cyclohexyl-3H-pyrazol-1-yl]-phenylmethanone
SMILESCCCCC1=CN(C(=O)c2ccccc2)N(Cc2ccccc2)[C@@H]1C1CCCCC1
InChIInChI=1S/C27H34N2O/c1-2-3-15-25-21-29(27(30)24-18-11-6-12-19-24)28(20-22-13-7-4-8-14-22)26(25)23-16-9-5-10-17-23/h4,6-8,11-14,18-19,21,23,26H,2-3,5,9-10,15-17,20H2,1H3/t26-/m1/s1
InChIKeyUTXSAAWQCDEOPS-AREMUKBSSA-N
MW402.58 g/mol
LogP6.58
Rot. Bonds7

About [(3R)-2-benzyl-4-butyl-3-cyclohexyl-3H-pyrazol-1-yl]-phenylmethanone

[(3R)-2-benzyl-4-butyl-3-cyclohexyl-3H-pyrazol-1-yl]-phenylmethanone (PubChem CID 102499442) has the molecular formula C27H34N2O and a molecular weight of 402.58 g/mol. Its IUPAC name is [(3R)-2-benzyl-4-butyl-3-cyclohexyl-3H-pyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-2-benzyl-4-butyl-3-cyclohexyl-3H-pyrazol-1-yl]-phenylmethanone
PubChem CID102499442
Molecular FormulaC27H34N2O
Molecular Weight402.58 g/mol
Exact Mass402.27
IUPAC Name[(3R)-2-benzyl-4-butyl-3-cyclohexyl-3H-pyrazol-1-yl]-phenylmethanone
SMILESCCCCC1=CN(C(=O)c2ccccc2)N(Cc2ccccc2)[C@@H]1C1CCCCC1
InChIInChI=1S/C27H34N2O/c1-2-3-15-25-21-29(27(30)24-18-11-6-12-19-24)28(20-22-13-7-4-8-14-22)26(25)23-16-9-5-10-17-23/h4,6-8,11-14,18-19,21,23,26H,2-3,5,9-10,15-17,20H2,1H3/t26-/m1/s1
InChIKeyUTXSAAWQCDEOPS-AREMUKBSSA-N
XLogP6.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3R)-2-benzyl-4-butyl-3-cyclohexyl-3H-pyrazol-1-yl]-phenylmethanone with MolForge

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Related Compounds

butylbenzene;carbonic acid
CID 158278492
(2S,4S)-3-benzoyl-2-cyclohexyl-N-pentyl-1,3-thiazolidine-4-carboxamide
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ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate
CID 101373236
(2S)-1-benzyl-N-butylpyrrolidine-2-carboxamide
CID 131848769
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
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phenyl-(2-propylpiperidin-1-yl)methanone
CID 16637839
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 42624702
2-[(2S,3S)-1-benzoyl-4-benzyl-3-methylpiperazin-2-yl]acetic acid
CID 176721261
2-benzyl-1,2-thiazol-3-one;2-cyclohexyl-1,2-thiazol-3-one;2-dodecyl-1,2-thiazol-3-one
CID 161323355
1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea
CID 141132755

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-benzyl-4-butyl-3-cyclohexyl-3H-pyrazol-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-2-benzyl-4-butyl-3-cyclohexyl-3H-pyrazol-1-yl]-phenylmethanone (CID 102499442) is [(3R)-2-benzyl-4-butyl-3-cyclohexyl-3H-pyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-2-benzyl-4-butyl-3-cyclohexyl-3H-pyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-2-benzyl-4-butyl-3-cyclohexyl-3H-pyrazol-1-yl]-phenylmethanone is CCCCC1=CN(C(=O)c2ccccc2)N(Cc2ccccc2)[C@@H]1C1CCCCC1.
What is the InChIKey of [(3R)-2-benzyl-4-butyl-3-cyclohexyl-3H-pyrazol-1-yl]-phenylmethanone?
The InChIKey is UTXSAAWQCDEOPS-AREMUKBSSA-N. The full InChI is InChI=1S/C27H34N2O/c1-2-3-15-25-21-29(27(30)24-18-11-6-12-19-24)28(20-22-13-7-4-8-14-22)26(25)23-16-9-5-10-17-23/h4,6-8,11-14,18-19,21,23,26H,2-3,5,9-10,15-17,20H2,1H3/t26-/m1/s1.
What are the key properties of [(3R)-2-benzyl-4-butyl-3-cyclohexyl-3H-pyrazol-1-yl]-phenylmethanone?
[(3R)-2-benzyl-4-butyl-3-cyclohexyl-3H-pyrazol-1-yl]-phenylmethanone has a molecular weight of 402.58 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-benzyl-4-butyl-3-cyclohexyl-3H-pyrazol-1-yl]-phenylmethanone is sourced from PubChem (CID 102499442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).