1-chloro-N-(1,3-dimethylpyrazol-4-yl)isoquinoline-4-carboxamide

C15H13ClN4O — CID 106766455

IUPAC1-chloro-N-(1,3-dimethylpyrazol-4-yl)isoquinoline-4-carboxamide
SMILESCc1nn(C)cc1NC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C15H13ClN4O/c1-9-13(8-20(2)19-9)18-15(21)12-7-17-14(16)11-6-4-3-5-10(11)12/h3-8H,1-2H3,(H,18,21)
InChIKeyIQEVYJHGUWPCIX-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.18
Rot. Bonds2

About 1-chloro-N-(1,3-dimethylpyrazol-4-yl)isoquinoline-4-carboxamide

1-chloro-N-(1,3-dimethylpyrazol-4-yl)isoquinoline-4-carboxamide (PubChem CID 106766455) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is 1-chloro-N-(1,3-dimethylpyrazol-4-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(1,3-dimethylpyrazol-4-yl)isoquinoline-4-carboxamide
PubChem CID106766455
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name1-chloro-N-(1,3-dimethylpyrazol-4-yl)isoquinoline-4-carboxamide
SMILESCc1nn(C)cc1NC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C15H13ClN4O/c1-9-13(8-20(2)19-9)18-15(21)12-7-17-14(16)11-6-4-3-5-10(11)12/h3-8H,1-2H3,(H,18,21)
InChIKeyIQEVYJHGUWPCIX-UHFFFAOYSA-N
XLogP3.18
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.18
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

1-chloro-N-(2-methyl-3-pyridinyl)isoquinoline-4-carboxamide
CID 106766261
1-chloro-N-(2-hydroxyphenyl)isoquinoline-4-carboxamide
CID 106833830
N-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzamide
CID 39854004
N-(1,3-dimethylpyrazol-4-yl)-6-methyl-4-(methylamino)pyridine-3-carboxamide
CID 102807225
4-amino-N-(1,3-dimethylpyrazol-4-yl)-6-methylpyridine-3-carboxamide
CID 102807226
1-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinoline-4-carboxamide
CID 106766417
1-chloro-N-(5-methyl-3-pyridinyl)isoquinoline-4-carboxamide
CID 106831970
6-chloro-N-(1,3-dimethylpyrazol-4-yl)pyrazine-2-carboxamide
CID 106551394
3-amino-N-(1,3-dimethylpyrazol-4-yl)pyridine-4-carboxamide
CID 102807250
2-(difluoromethoxy)-N-(1,3-dimethylpyrazol-4-yl)benzamide
CID 19346092
N-(1,3-dimethylpyrazol-4-yl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19346262
3-amino-N-(1,3-dimethylpyrazol-4-yl)-2-ethoxybenzamide
CID 102803184

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(1,3-dimethylpyrazol-4-yl)isoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-(1,3-dimethylpyrazol-4-yl)isoquinoline-4-carboxamide (CID 106766455) is 1-chloro-N-(1,3-dimethylpyrazol-4-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-(1,3-dimethylpyrazol-4-yl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-(1,3-dimethylpyrazol-4-yl)isoquinoline-4-carboxamide is Cc1nn(C)cc1NC(=O)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-N-(1,3-dimethylpyrazol-4-yl)isoquinoline-4-carboxamide?
The InChIKey is IQEVYJHGUWPCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O/c1-9-13(8-20(2)19-9)18-15(21)12-7-17-14(16)11-6-4-3-5-10(11)12/h3-8H,1-2H3,(H,18,21).
What are the key properties of 1-chloro-N-(1,3-dimethylpyrazol-4-yl)isoquinoline-4-carboxamide?
1-chloro-N-(1,3-dimethylpyrazol-4-yl)isoquinoline-4-carboxamide has a molecular weight of 300.75 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(1,3-dimethylpyrazol-4-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106766455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).