1-benzyl-8-phenyl-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C30H31N3O — CID 58882470

IUPAC1-benzyl-8-phenyl-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESC[C@H](NC(=O)c1nn(Cc2ccccc2)c2c1CCCCC2c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31N3O/c1-22(24-15-7-3-8-16-24)31-30(34)28-27-20-12-11-19-26(25-17-9-4-10-18-25)29(27)33(32-28)21-23-13-5-2-6-14-23/h2-10,13-18,22,26H,11-12,19-21H2,1H3,(H,31,34)/t22-,26?/m0/s1
InChIKeyUSUHRXUTAZCTJB-CHQVSRGASA-N
MW449.60 g/mol
LogP6.28
Rot. Bonds6

About 1-benzyl-8-phenyl-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

1-benzyl-8-phenyl-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 58882470) has the molecular formula C30H31N3O and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-benzyl-8-phenyl-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-8-phenyl-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID58882470
Molecular FormulaC30H31N3O
Molecular Weight449.60 g/mol
Exact Mass449.25
IUPAC Name1-benzyl-8-phenyl-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESC[C@H](NC(=O)c1nn(Cc2ccccc2)c2c1CCCCC2c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31N3O/c1-22(24-15-7-3-8-16-24)31-30(34)28-27-20-12-11-19-26(25-17-9-4-10-18-25)29(27)33(32-28)21-23-13-5-2-6-14-23/h2-10,13-18,22,26H,11-12,19-21H2,1H3,(H,31,34)/t22-,26?/m0/s1
InChIKeyUSUHRXUTAZCTJB-CHQVSRGASA-N
XLogP6.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 143116638
N-[(1-benzyl-7-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methoxy]-1-cyclohexylethanamine
CID 89194551
8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 58882600
1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 45163222
4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159027
1-benzyl-5-(dimethylamino)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162755
4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46006032
1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-(1-propan-2-ylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 45162767
4-(imidazol-1-ylmethyl)-N-(1-phenylethyl)benzamide
CID 42959098
1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 59836272
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 95094259
4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159132

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-phenyl-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of 1-benzyl-8-phenyl-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 58882470) is 1-benzyl-8-phenyl-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-8-phenyl-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for 1-benzyl-8-phenyl-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is C[C@H](NC(=O)c1nn(Cc2ccccc2)c2c1CCCCC2c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzyl-8-phenyl-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is USUHRXUTAZCTJB-CHQVSRGASA-N. The full InChI is InChI=1S/C30H31N3O/c1-22(24-15-7-3-8-16-24)31-30(34)28-27-20-12-11-19-26(25-17-9-4-10-18-25)29(27)33(32-28)21-23-13-5-2-6-14-23/h2-10,13-18,22,26H,11-12,19-21H2,1H3,(H,31,34)/t22-,26?/m0/s1.
What are the key properties of 1-benzyl-8-phenyl-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
1-benzyl-8-phenyl-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-phenyl-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 58882470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).