(3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C14H15N5O2 — CID 63104138

IUPAC(3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1[nH]ncc1N
InChIInChI=1S/C14H15N5O2/c15-10-6-17-18-12(10)14(21)19-7-9-4-2-1-3-8(9)5-11(19)13(16)20/h1-4,6,11H,5,7,15H2,(H2,16,20)(H,17,18)/t11-/m0/s1
InChIKeyCFKFEXNCTLHSHA-NSHDSACASA-N
MW285.31 g/mol
LogP0.04
Rot. Bonds2

About (3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 63104138) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is (3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID63104138
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name(3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1[nH]ncc1N
InChIInChI=1S/C14H15N5O2/c15-10-6-17-18-12(10)14(21)19-7-9-4-2-1-3-8(9)5-11(19)13(16)20/h1-4,6,11H,5,7,15H2,(H2,16,20)(H,17,18)/t11-/m0/s1
InChIKeyCFKFEXNCTLHSHA-NSHDSACASA-N
XLogP0.04
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-amino-1H-pyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxamide
CID 63102687
(3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 61150165
2-(pyrrolidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 119689903
(3S)-2-(1-oxo-2H-isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 86776869
2-(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119689884
(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
2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17438722
(3S)-2-(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136580771
(3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126810846
2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 120608241
(3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 97137105

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 63104138) is (3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1[nH]ncc1N.
What is the InChIKey of (3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CFKFEXNCTLHSHA-NSHDSACASA-N. The full InChI is InChI=1S/C14H15N5O2/c15-10-6-17-18-12(10)14(21)19-7-9-4-2-1-3-8(9)5-11(19)13(16)20/h1-4,6,11H,5,7,15H2,(H2,16,20)(H,17,18)/t11-/m0/s1.
What are the key properties of (3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 285.31 g/mol, XLogP of 0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 63104138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).