N-(1-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C18H23ClN4O — CID 119305780

IUPACN-(1-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1cnn(-c2ccccc2)c1)C1CC2CCCCC2N1
InChIInChI=1S/C18H22N4O.ClH/c23-18(17-10-13-6-4-5-9-16(13)21-17)20-14-11-19-22(12-14)15-7-2-1-3-8-15;/h1-3,7-8,11-13,16-17,21H,4-6,9-10H2,(H,20,23);1H
InChIKeyLENGHRMGDIGSER-UHFFFAOYSA-N
MW346.86 g/mol
LogP3.15
Rot. Bonds3

About N-(1-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

N-(1-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119305780) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is N-(1-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119305780
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC NameN-(1-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1cnn(-c2ccccc2)c1)C1CC2CCCCC2N1
InChIInChI=1S/C18H22N4O.ClH/c23-18(17-10-13-6-4-5-9-16(13)21-17)20-14-11-19-22(12-14)15-7-2-1-3-8-15;/h1-3,7-8,11-13,16-17,21H,4-6,9-10H2,(H,20,23);1H
InChIKeyLENGHRMGDIGSER-UHFFFAOYSA-N
XLogP3.15
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119292200
N-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119319462
N-[4-(phenylcarbamoylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119277181
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43705836
9-amino-N-(1-phenylpyrazol-4-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120987708
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119328772
N-[4-(phenylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119307798
N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119333438
N-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119863000
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid
CID 61157479
N-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43103078
N-(3,5-dimethylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119263211

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-(1-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119305780) is N-(1-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-(1-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.O=C(Nc1cnn(-c2ccccc2)c1)C1CC2CCCCC2N1.
What is the InChIKey of N-(1-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is LENGHRMGDIGSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O.ClH/c23-18(17-10-13-6-4-5-9-16(13)21-17)20-14-11-19-22(12-14)15-7-2-1-3-8-15;/h1-3,7-8,11-13,16-17,21H,4-6,9-10H2,(H,20,23);1H.
What are the key properties of N-(1-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-(1-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 346.86 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119305780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).