(3S)-2-(2-chloro-5-pyrazol-1-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H17ClN4O2 — CID 92614568

IUPAC(3S)-2-(2-chloro-5-pyrazol-1-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2cccn2)ccc1Cl
InChIInChI=1S/C20H17ClN4O2/c21-17-7-6-15(25-9-3-8-23-25)11-16(17)20(27)24-12-14-5-2-1-4-13(14)10-18(24)19(22)26/h1-9,11,18H,10,12H2,(H2,22,26)/t18-/m0/s1
InChIKeyIKDRYLORXMMLHR-SFHVURJKSA-N
MW380.84 g/mol
LogP2.58
Rot. Bonds3

About (3S)-2-(2-chloro-5-pyrazol-1-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(2-chloro-5-pyrazol-1-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 92614568) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is (3S)-2-(2-chloro-5-pyrazol-1-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(2-chloro-5-pyrazol-1-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID92614568
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name(3S)-2-(2-chloro-5-pyrazol-1-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2cccn2)ccc1Cl
InChIInChI=1S/C20H17ClN4O2/c21-17-7-6-15(25-9-3-8-23-25)11-16(17)20(27)24-12-14-5-2-1-4-13(14)10-18(24)19(22)26/h1-9,11,18H,10,12H2,(H2,22,26)/t18-/m0/s1
InChIKeyIKDRYLORXMMLHR-SFHVURJKSA-N
XLogP2.58
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95144384
2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 50981337
(2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one
CID 95222617
(3aS,6aS)-5-(2-chloro-5-pyrazol-1-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146044148
(3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2393598
(3R)-2-(3-chloropyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124608307
(3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 63104138
(3S)-2-(3-chloropyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124608308
(3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9462728
(3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136580741
(3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94868099
methyl 2-(2-chloro-5-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824657

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2-chloro-5-pyrazol-1-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(2-chloro-5-pyrazol-1-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 92614568) is (3S)-2-(2-chloro-5-pyrazol-1-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(2-chloro-5-pyrazol-1-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(2-chloro-5-pyrazol-1-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2cccn2)ccc1Cl.
What is the InChIKey of (3S)-2-(2-chloro-5-pyrazol-1-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is IKDRYLORXMMLHR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c21-17-7-6-15(25-9-3-8-23-25)11-16(17)20(27)24-12-14-5-2-1-4-13(14)10-18(24)19(22)26/h1-9,11,18H,10,12H2,(H2,22,26)/t18-/m0/s1.
What are the key properties of (3S)-2-(2-chloro-5-pyrazol-1-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(2-chloro-5-pyrazol-1-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 380.84 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2-chloro-5-pyrazol-1-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 92614568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).