3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid

C13H10ClN3O2 — CID 6488238

IUPAC3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
SMILESN#CCCn1cc(C(=O)O)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C13H10ClN3O2/c14-10-4-1-3-9(7-10)12-11(13(18)19)8-17(16-12)6-2-5-15/h1,3-4,7-8H,2,6H2,(H,18,19)
InChIKeyAOZYNOSDXBNEAR-UHFFFAOYSA-N
MW275.69 g/mol
LogP2.82
Rot. Bonds4

About 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid

3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid (PubChem CID 6488238) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.69 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
PubChem CID6488238
Molecular FormulaC13H10ClN3O2
Molecular Weight275.69 g/mol
Exact Mass275.05
IUPAC Name3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
SMILESN#CCCn1cc(C(=O)O)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C13H10ClN3O2/c14-10-4-1-3-9(7-10)12-11(13(18)19)8-17(16-12)6-2-5-15/h1,3-4,7-8H,2,6H2,(H,18,19)
InChIKeyAOZYNOSDXBNEAR-UHFFFAOYSA-N
XLogP2.82
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2333905
methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 27109061
3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide
CID 6483934
3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
CID 6488245
3-(3-chlorophenyl)-1-methylpyrazole-4-carboxylic acid
CID 43141384
1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazole-4-carboxylic acid
CID 6488239
benzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 2968426
3-phenyl-1-propylpyrazole-4-carboxylic acid
CID 61266498
3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid
CID 2389841
phenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate
CID 2969492
3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 63991922
N-(2-bromophenyl)-1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxamide
CID 2473217

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid (CID 6488238) is 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid is N#CCCn1cc(C(=O)O)c(-c2cccc(Cl)c2)n1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid?
The InChIKey is AOZYNOSDXBNEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c14-10-4-1-3-9(7-10)12-11(13(18)19)8-17(16-12)6-2-5-15/h1,3-4,7-8H,2,6H2,(H,18,19).
What are the key properties of 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid?
3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid has a molecular weight of 275.69 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 6488238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).