N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide

C21H20N4O4 — CID 157011367

IUPACN-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESCOc1ccc(-c2cc(NC(=O)C3Cc4ccccc4C(=O)N3)n[nH]2)c(OC)c1
InChIInChI=1S/C21H20N4O4/c1-28-13-7-8-15(18(10-13)29-2)16-11-19(25-24-16)23-21(27)17-9-12-5-3-4-6-14(12)20(26)22-17/h3-8,10-11,17H,9H2,1-2H3,(H,22,26)(H2,23,24,25,27)
InChIKeyNTWDWHXXGQDTHE-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.39
Rot. Bonds5

About N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide

N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide (PubChem CID 157011367) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
PubChem CID157011367
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC NameN-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESCOc1ccc(-c2cc(NC(=O)C3Cc4ccccc4C(=O)N3)n[nH]2)c(OC)c1
InChIInChI=1S/C21H20N4O4/c1-28-13-7-8-15(18(10-13)29-2)16-11-19(25-24-16)23-21(27)17-9-12-5-3-4-6-14(12)20(26)22-17/h3-8,10-11,17H,9H2,1-2H3,(H,22,26)(H2,23,24,25,27)
InChIKeyNTWDWHXXGQDTHE-UHFFFAOYSA-N
XLogP2.39
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethoxyphenyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 110860613
(3R)-N-[2-(3-methoxyphenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 102260246
methyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate
CID 110690478
N-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690475
2-bromo-5-methoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]benzamide
CID 56552729
(3R)-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 52513892
(3S)-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 52513893
1-(4-chlorophenyl)-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide
CID 56552765
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 60613509
N-(4-methoxy-2-methylphenyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 76951044
2-(4-cyanophenoxy)-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]acetamide
CID 51098942
N-(2-cyanophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690506

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide (CID 157011367) is N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide is COc1ccc(-c2cc(NC(=O)C3Cc4ccccc4C(=O)N3)n[nH]2)c(OC)c1.
What is the InChIKey of N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The InChIKey is NTWDWHXXGQDTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-28-13-7-8-15(18(10-13)29-2)16-11-19(25-24-16)23-21(27)17-9-12-5-3-4-6-14(12)20(26)22-17/h3-8,10-11,17H,9H2,1-2H3,(H,22,26)(H2,23,24,25,27).
What are the key properties of N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 157011367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).