N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide

C24H28N6O — CID 85453509

IUPACN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide
SMILESO=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)C1CCC2NNNC2C1
InChIInChI=1S/C24H28N6O/c31-24(19-11-12-21-22(13-19)27-29-26-21)25-14-20-16-30(15-17-7-3-1-4-8-17)28-23(20)18-9-5-2-6-10-18/h1-10,16,19,21-22,26-27,29H,11-15H2,(H,25,31)
InChIKeyRYNQJXDUOMYXDT-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.36
Rot. Bonds6

About N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide

N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide (PubChem CID 85453509) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide
PubChem CID85453509
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide
SMILESO=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)C1CCC2NNNC2C1
InChIInChI=1S/C24H28N6O/c31-24(19-11-12-21-22(13-19)27-29-26-21)25-14-20-16-30(15-17-7-3-1-4-8-17)28-23(20)18-9-5-2-6-10-18/h1-10,16,19,21-22,26-27,29H,11-15H2,(H,25,31)
InChIKeyRYNQJXDUOMYXDT-UHFFFAOYSA-N
XLogP2.36
TPSA83.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]cyclopropanecarboxamide
CID 17454174
(2S,4S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120619392
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]piperidine-2-carboxamide
CID 119276225
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 119276229
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 24610629
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 24610601
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]morpholine-2-carboxamide
CID 119698864
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119698865
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]pyridine-4-carboxamide
CID 26117299
N-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide
CID 73393405
(2R)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-methoxypropanamide
CID 51966415
2-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-methylbutanamide
CID 24610533

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide (CID 85453509) is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide is O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)C1CCC2NNNC2C1.
What is the InChIKey of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide?
The InChIKey is RYNQJXDUOMYXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c31-24(19-11-12-21-22(13-19)27-29-26-21)25-14-20-16-30(15-17-7-3-1-4-8-17)28-23(20)18-9-5-2-6-10-18/h1-10,16,19,21-22,26-27,29H,11-15H2,(H,25,31).
What are the key properties of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide?
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 2.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide is sourced from PubChem (CID 85453509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).