5-(6-chloro-1-methylindol-3-yl)-1-methylpyrazole-4-carboxylic acid

C14H12ClN3O2 — CID 115108940

IUPAC5-(6-chloro-1-methylindol-3-yl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1-c1cn(C)c2cc(Cl)ccc12
InChIInChI=1S/C14H12ClN3O2/c1-17-7-11(9-4-3-8(15)5-12(9)17)13-10(14(19)20)6-16-18(13)2/h3-7H,1-2H3,(H,19,20)
InChIKeyMFDZQSIZXJBHNP-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.93
Rot. Bonds2

About 5-(6-chloro-1-methylindol-3-yl)-1-methylpyrazole-4-carboxylic acid

5-(6-chloro-1-methylindol-3-yl)-1-methylpyrazole-4-carboxylic acid (PubChem CID 115108940) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 5-(6-chloro-1-methylindol-3-yl)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(6-chloro-1-methylindol-3-yl)-1-methylpyrazole-4-carboxylic acid
PubChem CID115108940
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name5-(6-chloro-1-methylindol-3-yl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1-c1cn(C)c2cc(Cl)ccc12
InChIInChI=1S/C14H12ClN3O2/c1-17-7-11(9-4-3-8(15)5-12(9)17)13-10(14(19)20)6-16-18(13)2/h3-7H,1-2H3,(H,19,20)
InChIKeyMFDZQSIZXJBHNP-UHFFFAOYSA-N
XLogP2.93
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,6-dimethylindol-3-yl)-1-methylpyrazole-4-carboxylic acid
CID 115108884
5-(6-chloro-1-methylindol-3-yl)-1H-pyrrole-2-carboxylic acid
CID 115110303
5-(5-chloro-2-methyl-1H-indol-3-yl)-1-methylpyrazole-4-carboxylic acid
CID 136986309
3-(2,4-dichlorophenyl)-1-methylindole-6-carboxylic acid
CID 170838813
3-(3-chlorophenyl)-1-methylindole-6-carboxylic acid
CID 170838816
2-(6-chloro-1-methyl-4-oxoquinolin-3-yl)benzoic acid
CID 1485807
5-(5-chloro-1-methylindol-3-yl)-1-methylpyrrole-2-carboxylic acid
CID 115110335
1-methyl-5-(2-methylpyrazol-3-yl)pyrazole-4-carboxylic acid
CID 130678199
1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid
CID 167964096
1-methyl-5-(1-methylimidazol-4-yl)pyrazole-4-carboxylic acid
CID 127019917
5-[(5-chloro-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630778
5-(2-methoxy-4,5-dimethylphenyl)-1-methylpyrazole-4-carboxylic acid
CID 82301586

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-1-methylindol-3-yl)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(6-chloro-1-methylindol-3-yl)-1-methylpyrazole-4-carboxylic acid (CID 115108940) is 5-(6-chloro-1-methylindol-3-yl)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(6-chloro-1-methylindol-3-yl)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(6-chloro-1-methylindol-3-yl)-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1-c1cn(C)c2cc(Cl)ccc12.
What is the InChIKey of 5-(6-chloro-1-methylindol-3-yl)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is MFDZQSIZXJBHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-17-7-11(9-4-3-8(15)5-12(9)17)13-10(14(19)20)6-16-18(13)2/h3-7H,1-2H3,(H,19,20).
What are the key properties of 5-(6-chloro-1-methylindol-3-yl)-1-methylpyrazole-4-carboxylic acid?
5-(6-chloro-1-methylindol-3-yl)-1-methylpyrazole-4-carboxylic acid has a molecular weight of 289.72 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-1-methylindol-3-yl)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 115108940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).