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

C13H10ClN3O2 — CID 117441324

IUPAC3-(4-chloro-2-methyl-1H-indol-5-yl)-1H-pyrazole-5-carboxylic acid
SMILESCc1cc2c(Cl)c(-c3cc(C(=O)O)[nH]n3)ccc2[nH]1
InChIInChI=1S/C13H10ClN3O2/c1-6-4-8-9(15-6)3-2-7(12(8)14)10-5-11(13(18)19)17-16-10/h2-5,15H,1H3,(H,16,17)(H,18,19)
InChIKeyXLVLKQWXFCHUJQ-UHFFFAOYSA-N
MW275.70 g/mol
LogP3.22
Rot. Bonds2

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

3-(4-chloro-2-methyl-1H-indol-5-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117441324) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.70 g/mol. Its IUPAC name is 3-(4-chloro-2-methyl-1H-indol-5-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-2-methyl-1H-indol-5-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID117441324
Molecular FormulaC13H10ClN3O2
Molecular Weight275.70 g/mol
Exact Mass275.05
IUPAC Name3-(4-chloro-2-methyl-1H-indol-5-yl)-1H-pyrazole-5-carboxylic acid
SMILESCc1cc2c(Cl)c(-c3cc(C(=O)O)[nH]n3)ccc2[nH]1
InChIInChI=1S/C13H10ClN3O2/c1-6-4-8-9(15-6)3-2-7(12(8)14)10-5-11(13(18)19)17-16-10/h2-5,15H,1H3,(H,16,17)(H,18,19)
InChIKeyXLVLKQWXFCHUJQ-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 ≤ 500275.70
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117384630
3-(5-chloro-2-methyl-1H-indol-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117441323
5-(4-chloro-2-methyl-1H-indol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117443279
4-chloro-2-methyl-1H-indole-5-carboxylic acid
CID 82612258
3-(2,3-dichlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 83395870
3-(2-chloro-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592198
3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 137013113
3-(2-chloro-4-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 137017195
3-(3-chloro-2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 136991923
3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117495825
3-(5-methyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
CID 83395844
3-(2-fluoro-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83395825

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methyl-1H-indol-5-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-chloro-2-methyl-1H-indol-5-yl)-1H-pyrazole-5-carboxylic acid (CID 117441324) is 3-(4-chloro-2-methyl-1H-indol-5-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-2-methyl-1H-indol-5-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-chloro-2-methyl-1H-indol-5-yl)-1H-pyrazole-5-carboxylic acid is Cc1cc2c(Cl)c(-c3cc(C(=O)O)[nH]n3)ccc2[nH]1.
What is the InChIKey of 3-(4-chloro-2-methyl-1H-indol-5-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is XLVLKQWXFCHUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c1-6-4-8-9(15-6)3-2-7(12(8)14)10-5-11(13(18)19)17-16-10/h2-5,15H,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-(4-chloro-2-methyl-1H-indol-5-yl)-1H-pyrazole-5-carboxylic acid?
3-(4-chloro-2-methyl-1H-indol-5-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 275.70 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 3-(4-chloro-2-methyl-1H-indol-5-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117441324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).