3-benzoyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C27H30N4O2 — CID 86292938

IUPAC3-benzoyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)Cc1cc(CNC(=O)C2C3CN(C(=O)c4ccccc4)CC32)nn1-c1ccccc1
InChIInChI=1S/C27H30N4O2/c1-18(2)13-22-14-20(29-31(22)21-11-7-4-8-12-21)15-28-26(32)25-23-16-30(17-24(23)25)27(33)19-9-5-3-6-10-19/h3-12,14,18,23-25H,13,15-17H2,1-2H3,(H,28,32)
InChIKeyAJDSKTXYDMITDW-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.71
Rot. Bonds7

About 3-benzoyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

3-benzoyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 86292938) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-benzoyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name3-benzoyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID86292938
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name3-benzoyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)Cc1cc(CNC(=O)C2C3CN(C(=O)c4ccccc4)CC32)nn1-c1ccccc1
InChIInChI=1S/C27H30N4O2/c1-18(2)13-22-14-20(29-31(22)21-11-7-4-8-12-21)15-28-26(32)25-23-16-30(17-24(23)25)27(33)19-9-5-3-6-10-19/h3-12,14,18,23-25H,13,15-17H2,1-2H3,(H,28,32)
InChIKeyAJDSKTXYDMITDW-UHFFFAOYSA-N
XLogP3.71
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 155813550
2-[2-(furan-3-carbonyl)piperazin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide
CID 68587564
N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 45278687
N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-1-phenylmethanesulfonamide
CID 118512852
2-[4-(3,5-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide
CID 71585875
1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone
CID 45279532
2-[methyl-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]amino]-N-(2-phenylethyl)acetamide
CID 155815083
2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine
CID 68976732
[(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
CID 72867738
(3S,4R)-1-benzoyl-4-(4-methoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93148646
2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]acetamide
CID 169215676
1-benzoyl-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxamide
CID 71998614

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of 3-benzoyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 86292938) is 3-benzoyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for 3-benzoyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for 3-benzoyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is CC(C)Cc1cc(CNC(=O)C2C3CN(C(=O)c4ccccc4)CC32)nn1-c1ccccc1.
What is the InChIKey of 3-benzoyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is AJDSKTXYDMITDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-18(2)13-22-14-20(29-31(22)21-11-7-4-8-12-21)15-28-26(32)25-23-16-30(17-24(23)25)27(33)19-9-5-3-6-10-19/h3-12,14,18,23-25H,13,15-17H2,1-2H3,(H,28,32).
What are the key properties of 3-benzoyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
3-benzoyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 86292938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).