5-(4-chloro-2-methyl-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid

C13H10ClN3O2 — CID 136986379

IUPAC5-(4-chloro-2-methyl-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]c2cccc(Cl)c2c1-c1[nH]ncc1C(=O)O
InChIInChI=1S/C13H10ClN3O2/c1-6-10(12-7(13(18)19)5-15-17-12)11-8(14)3-2-4-9(11)16-6/h2-5,16H,1H3,(H,15,17)(H,18,19)
InChIKeyNPKYDXRBJUCJGK-UHFFFAOYSA-N
MW275.69 g/mol
LogP3.22
Rot. Bonds2

About 5-(4-chloro-2-methyl-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid

5-(4-chloro-2-methyl-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid (PubChem CID 136986379) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.69 g/mol. Its IUPAC name is 5-(4-chloro-2-methyl-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-chloro-2-methyl-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid
PubChem CID136986379
Molecular FormulaC13H10ClN3O2
Molecular Weight275.69 g/mol
Exact Mass275.05
IUPAC Name5-(4-chloro-2-methyl-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]c2cccc(Cl)c2c1-c1[nH]ncc1C(=O)O
InChIInChI=1S/C13H10ClN3O2/c1-6-10(12-7(13(18)19)5-15-17-12)11-8(14)3-2-4-9(11)16-6/h2-5,16H,1H3,(H,15,17)(H,18,19)
InChIKeyNPKYDXRBJUCJGK-UHFFFAOYSA-N
XLogP3.22
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-chloro-2-methyl-1H-indol-3-yl)-1,2-oxazole-4-carboxylic acid
CID 136986361
6-(4-chloro-2-methyl-1H-indol-3-yl)pyridine-3-carboxylic acid
CID 115110657
5-(5-fluoro-2-methyl-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid
CID 136986306
2-(2,4-dimethyl-1H-indol-3-yl)-1H-pyrrole-3-carboxylic acid
CID 82381368
3-chloro-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]benzoic acid
CID 107046486
5-(2-fluoro-3-methylphenyl)-1H-pyrazole-4-carboxylic acid
CID 83810699
3-(2,4-dimethyl-1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 136986099
5-(4-methoxy-1H-indol-2-yl)-1H-pyrazole-4-carboxylic acid
CID 136986503
2-chloro-1-(4-chloro-2-methyl-1H-indol-3-yl)ethanone
CID 53212190
5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxylic acid
CID 135732771
5-(1,2-dimethylindol-3-yl)-1H-pyrazole-4-carboxylic acid
CID 82299165
5-(4-phenylphenyl)-1H-pyrazole-4-carboxylic acid
CID 28948764

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-methyl-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(4-chloro-2-methyl-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid (CID 136986379) is 5-(4-chloro-2-methyl-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-chloro-2-methyl-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(4-chloro-2-methyl-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid is Cc1[nH]c2cccc(Cl)c2c1-c1[nH]ncc1C(=O)O.
What is the InChIKey of 5-(4-chloro-2-methyl-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is NPKYDXRBJUCJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c1-6-10(12-7(13(18)19)5-15-17-12)11-8(14)3-2-4-9(11)16-6/h2-5,16H,1H3,(H,15,17)(H,18,19).
What are the key properties of 5-(4-chloro-2-methyl-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid?
5-(4-chloro-2-methyl-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 275.69 g/mol, XLogP of 3.22, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-methyl-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 136986379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).