(3S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H26N4O — CID 97275898

IUPAC(3S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1n[nH]c(C)c1CCCNC(=O)[C@@H]1Cc2ccccc2CN1C
InChIInChI=1S/C19H26N4O/c1-13-17(14(2)22-21-13)9-6-10-20-19(24)18-11-15-7-4-5-8-16(15)12-23(18)3/h4-5,7-8,18H,6,9-12H2,1-3H3,(H,20,24)(H,21,22)/t18-/m0/s1
InChIKeySZQFKPIRPFOTKF-SFHVURJKSA-N
MW326.44 g/mol
LogP2.13
Rot. Bonds5

About (3S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 97275898) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (3S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID97275898
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(3S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1n[nH]c(C)c1CCCNC(=O)[C@@H]1Cc2ccccc2CN1C
InChIInChI=1S/C19H26N4O/c1-13-17(14(2)22-21-13)9-6-10-20-19(24)18-11-15-7-4-5-8-16(15)12-23(18)3/h4-5,7-8,18H,6,9-12H2,1-3H3,(H,20,24)(H,21,22)/t18-/m0/s1
InChIKeySZQFKPIRPFOTKF-SFHVURJKSA-N
XLogP2.13
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyclohexyloxypropyl)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 72901488
(3R)-2-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 97195964
2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 72918252
(3S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 97191213
N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 118789537
(3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 97284678
5-bromo-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 112529950
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 121497433
2-methyl-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 50958824
2-methyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 58142666
(2R)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-phenylmorpholine-4-carboxamide
CID 126441433
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1H-pyrazole-4-carboxamide
CID 77094251

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 97275898) is (3S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1n[nH]c(C)c1CCCNC(=O)[C@@H]1Cc2ccccc2CN1C.
What is the InChIKey of (3S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is SZQFKPIRPFOTKF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H26N4O/c1-13-17(14(2)22-21-13)9-6-10-20-19(24)18-11-15-7-4-5-8-16(15)12-23(18)3/h4-5,7-8,18H,6,9-12H2,1-3H3,(H,20,24)(H,21,22)/t18-/m0/s1.
What are the key properties of (3S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 326.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 97275898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).