N-(1-methyl-3-phenylpyrazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

C19H22N4O — CID 156608111

IUPACN-(1-methyl-3-phenylpyrazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCn1nc(-c2ccccc2)cc1NC(=O)N1CC2CC=CCC2C1
InChIInChI=1S/C19H22N4O/c1-22-18(11-17(21-22)14-7-3-2-4-8-14)20-19(24)23-12-15-9-5-6-10-16(15)13-23/h2-8,11,15-16H,9-10,12-13H2,1H3,(H,20,24)
InChIKeyZHDNIDRIMVVCFR-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.52
Rot. Bonds2

About N-(1-methyl-3-phenylpyrazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

N-(1-methyl-3-phenylpyrazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (PubChem CID 156608111) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is N-(1-methyl-3-phenylpyrazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-(1-methyl-3-phenylpyrazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
PubChem CID156608111
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC NameN-(1-methyl-3-phenylpyrazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCn1nc(-c2ccccc2)cc1NC(=O)N1CC2CC=CCC2C1
InChIInChI=1S/C19H22N4O/c1-22-18(11-17(21-22)14-7-3-2-4-8-14)20-19(24)23-12-15-9-5-6-10-16(15)13-23/h2-8,11,15-16H,9-10,12-13H2,1H3,(H,20,24)
InChIKeyZHDNIDRIMVVCFR-UHFFFAOYSA-N
XLogP3.52
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(1-methyl-3-phenylpyrazol-5-yl)-3-propoxypiperidine-1-carboxamide
CID 97453314
1-methyl-N,3-diphenylpyrazol-5-amine
CID 10610632
1-methyl-3-phenyl-N-propan-2-ylpyrazol-5-amine
CID 10727427
N-(1-methyl-3-phenylpyrazol-5-yl)-2-thiophen-2-ylacetamide
CID 155909949
3,5-dimethyl-N-(1-methyl-5-phenylpyrazol-3-yl)piperidine-1-carboxamide
CID 108813000
phenyl N-[(1-methyl-3-phenylpyrazol-5-yl)amino]carbamate
CID 174715217
(1R,5S)-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 74251109
N-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-2,5-dimethylpyrrolidine-1-carboxamide
CID 86792973
N-(1-methyl-3-phenylpyrazol-5-yl)-2-(triazol-1-yl)acetamide
CID 46982645
N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)cyclopropanecarboxamide
CID 134797879
(3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 72872228
4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;(1-methyl-3-phenylpyrazol-5-yl)urea
CID 144629226

Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-3-phenylpyrazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The IUPAC name of N-(1-methyl-3-phenylpyrazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (CID 156608111) is N-(1-methyl-3-phenylpyrazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.
What is the SMILES notation for N-(1-methyl-3-phenylpyrazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The canonical SMILES for N-(1-methyl-3-phenylpyrazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is Cn1nc(-c2ccccc2)cc1NC(=O)N1CC2CC=CCC2C1.
What is the InChIKey of N-(1-methyl-3-phenylpyrazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The InChIKey is ZHDNIDRIMVVCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-22-18(11-17(21-22)14-7-3-2-4-8-14)20-19(24)23-12-15-9-5-6-10-16(15)13-23/h2-8,11,15-16H,9-10,12-13H2,1H3,(H,20,24).
What are the key properties of N-(1-methyl-3-phenylpyrazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
N-(1-methyl-3-phenylpyrazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-3-phenylpyrazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is sourced from PubChem (CID 156608111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).