1-chloro-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]isoquinoline-3-carboxamide

C20H14Cl2N4O — CID 31911520

IUPAC1-chloro-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1ccnn1Cc1ccccc1Cl)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C20H14Cl2N4O/c21-16-8-4-2-6-14(16)12-26-18(9-10-23-26)25-20(27)17-11-13-5-1-3-7-15(13)19(22)24-17/h1-11H,12H2,(H,25,27)
InChIKeyJZGCJGJMUDBAAN-UHFFFAOYSA-N
MW397.27 g/mol
LogP5.04
Rot. Bonds4

About 1-chloro-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]isoquinoline-3-carboxamide

1-chloro-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]isoquinoline-3-carboxamide (PubChem CID 31911520) has the molecular formula C20H14Cl2N4O and a molecular weight of 397.27 g/mol. Its IUPAC name is 1-chloro-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]isoquinoline-3-carboxamide
PubChem CID31911520
Molecular FormulaC20H14Cl2N4O
Molecular Weight397.27 g/mol
Exact Mass396.05
IUPAC Name1-chloro-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1ccnn1Cc1ccccc1Cl)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C20H14Cl2N4O/c21-16-8-4-2-6-14(16)12-26-18(9-10-23-26)25-20(27)17-11-13-5-1-3-7-15(13)19(22)24-17/h1-11H,12H2,(H,25,27)
InChIKeyJZGCJGJMUDBAAN-UHFFFAOYSA-N
XLogP5.04
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.27
LogP ≤ 55.04
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-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylbenzamide
CID 18193320
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]quinoline-5-carboxamide
CID 30397973
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-cyanobenzamide
CID 31976011
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanylpyridine-3-carboxamide
CID 8006135
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]cyclobutanecarboxamide
CID 17406614
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 18193306
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide
CID 16560074
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 16575024
N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide
CID 18206219
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[(3-chloro-2-pyridinyl)sulfanyl]acetamide
CID 55496936
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)thiophene-2-carboxamide
CID 16563538
N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-4-chlorobenzamide
CID 55452348

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]isoquinoline-3-carboxamide (CID 31911520) is 1-chloro-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]isoquinoline-3-carboxamide is O=C(Nc1ccnn1Cc1ccccc1Cl)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]isoquinoline-3-carboxamide?
The InChIKey is JZGCJGJMUDBAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O/c21-16-8-4-2-6-14(16)12-26-18(9-10-23-26)25-20(27)17-11-13-5-1-3-7-15(13)19(22)24-17/h1-11H,12H2,(H,25,27).
What are the key properties of 1-chloro-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]isoquinoline-3-carboxamide?
1-chloro-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]isoquinoline-3-carboxamide has a molecular weight of 397.27 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 31911520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).