1-(4-chloropyrazol-1-yl)isoquinoline-4-carboxylic acid

C13H8ClN3O2 — CID 106765727

IUPAC1-(4-chloropyrazol-1-yl)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(-n2cc(Cl)cn2)c2ccccc12
InChIInChI=1S/C13H8ClN3O2/c14-8-5-16-17(7-8)12-10-4-2-1-3-9(10)11(6-15-12)13(18)19/h1-7H,(H,18,19)
InChIKeyRXEPLDZNQFRLOE-UHFFFAOYSA-N
MW273.68 g/mol
LogP2.77
Rot. Bonds2

About 1-(4-chloropyrazol-1-yl)isoquinoline-4-carboxylic acid

1-(4-chloropyrazol-1-yl)isoquinoline-4-carboxylic acid (PubChem CID 106765727) has the molecular formula C13H8ClN3O2 and a molecular weight of 273.68 g/mol. Its IUPAC name is 1-(4-chloropyrazol-1-yl)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloropyrazol-1-yl)isoquinoline-4-carboxylic acid
PubChem CID106765727
Molecular FormulaC13H8ClN3O2
Molecular Weight273.68 g/mol
Exact Mass273.03
IUPAC Name1-(4-chloropyrazol-1-yl)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(-n2cc(Cl)cn2)c2ccccc12
InChIInChI=1S/C13H8ClN3O2/c14-8-5-16-17(7-8)12-10-4-2-1-3-9(10)11(6-15-12)13(18)19/h1-7H,(H,18,19)
InChIKeyRXEPLDZNQFRLOE-UHFFFAOYSA-N
XLogP2.77
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-3,5-dimethylpyrazol-1-yl)isoquinoline-4-carboxylic acid
CID 106765733
1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid
CID 106766477
1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid
CID 106767710
1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid
CID 106766993
3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid
CID 115540936
1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid
CID 106766526
6-(4-chloropyrazol-1-yl)pyridine-3-carboxylic acid
CID 61036048
2-bromo-4-(4-chloropyrazol-1-yl)benzoic acid
CID 107282391
3-(4-chloropyrazol-1-yl)benzoic acid
CID 63942478
1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid
CID 106767184
1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid
CID 106766485
1-(hydroxyamino)isoquinoline-4-carboxylic acid
CID 106767395

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloropyrazol-1-yl)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-(4-chloropyrazol-1-yl)isoquinoline-4-carboxylic acid (CID 106765727) is 1-(4-chloropyrazol-1-yl)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(4-chloropyrazol-1-yl)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(4-chloropyrazol-1-yl)isoquinoline-4-carboxylic acid is O=C(O)c1cnc(-n2cc(Cl)cn2)c2ccccc12.
What is the InChIKey of 1-(4-chloropyrazol-1-yl)isoquinoline-4-carboxylic acid?
The InChIKey is RXEPLDZNQFRLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O2/c14-8-5-16-17(7-8)12-10-4-2-1-3-9(10)11(6-15-12)13(18)19/h1-7H,(H,18,19).
What are the key properties of 1-(4-chloropyrazol-1-yl)isoquinoline-4-carboxylic acid?
1-(4-chloropyrazol-1-yl)isoquinoline-4-carboxylic acid has a molecular weight of 273.68 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloropyrazol-1-yl)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106765727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).