1-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]isoquinoline-3-carboxamide

C22H19ClN4O — CID 55668901

IUPAC1-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]isoquinoline-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C22H19ClN4O/c1-14-19(15(2)27(26-14)17-9-4-3-5-10-17)13-24-22(28)20-12-16-8-6-7-11-18(16)21(23)25-20/h3-12H,13H2,1-2H3,(H,24,28)
InChIKeyHVCWNROEVDGDKP-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.62
Rot. Bonds4

About 1-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]isoquinoline-3-carboxamide

1-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]isoquinoline-3-carboxamide (PubChem CID 55668901) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is 1-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]isoquinoline-3-carboxamide
PubChem CID55668901
Molecular FormulaC22H19ClN4O
Molecular Weight390.87 g/mol
Exact Mass390.12
IUPAC Name1-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]isoquinoline-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C22H19ClN4O/c1-14-19(15(2)27(26-14)17-9-4-3-5-10-17)13-24-22(28)20-12-16-8-6-7-11-18(16)21(23)25-20/h3-12H,13H2,1-2H3,(H,24,28)
InChIKeyHVCWNROEVDGDKP-UHFFFAOYSA-N
XLogP4.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 19481238
5,6-dichloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 134013910
2-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-6-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 25024355
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazine-2-carboxamide
CID 27882833
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-ethyl-1,3-oxazole-4-carboxamide
CID 75455335
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(2,4-dimethylquinolin-3-yl)acetamide
CID 78810073
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxypropanamide
CID 35760836
methyl 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]pyridine-3-carboxylate
CID 134039468
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19282557
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473347
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoro-4-methylbenzamide
CID 8531507
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
CID 19513852

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]isoquinoline-3-carboxamide (CID 55668901) is 1-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]isoquinoline-3-carboxamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]isoquinoline-3-carboxamide?
The InChIKey is HVCWNROEVDGDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O/c1-14-19(15(2)27(26-14)17-9-4-3-5-10-17)13-24-22(28)20-12-16-8-6-7-11-18(16)21(23)25-20/h3-12H,13H2,1-2H3,(H,24,28).
What are the key properties of 1-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]isoquinoline-3-carboxamide?
1-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]isoquinoline-3-carboxamide has a molecular weight of 390.87 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 55668901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).