(3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H24N4O2 — CID 136580741

IUPAC(3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cnn1CC(C)C
InChIInChI=1S/C19H24N4O2/c1-12(2)10-23-13(3)16(9-21-23)19(25)22-11-15-7-5-4-6-14(15)8-17(22)18(20)24/h4-7,9,12,17H,8,10-11H2,1-3H3,(H2,20,24)/t17-/m0/s1
InChIKeyITEANTJXVZUXPM-KRWDZBQOSA-N
MW340.43 g/mol
LogP1.90
Rot. Bonds4

About (3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 136580741) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID136580741
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cnn1CC(C)C
InChIInChI=1S/C19H24N4O2/c1-12(2)10-23-13(3)16(9-21-23)19(25)22-11-15-7-5-4-6-14(15)8-17(22)18(20)24/h4-7,9,12,17H,8,10-11H2,1-3H3,(H2,20,24)/t17-/m0/s1
InChIKeyITEANTJXVZUXPM-KRWDZBQOSA-N
XLogP1.90
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.90
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
(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-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94868099
2-(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119689884
(3S)-2-[1-(2,2-difluoroethyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126810846
[2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 128989989
[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 129345875
(3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 97137105
(3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 63104138
(3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9462728
2-(2,3-dimethylquinoxaline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75511775

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 136580741) is (3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cnn1CC(C)C.
What is the InChIKey of (3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is ITEANTJXVZUXPM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-12(2)10-23-13(3)16(9-21-23)19(25)22-11-15-7-5-4-6-14(15)8-17(22)18(20)24/h4-7,9,12,17H,8,10-11H2,1-3H3,(H2,20,24)/t17-/m0/s1.
What are the key properties of (3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 340.43 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 136580741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).