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

C13H10ClN3O2 — CID 6488245

IUPAC3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
SMILESN#CCCn1cc(C(=O)O)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H10ClN3O2/c14-10-4-2-9(3-5-10)12-11(13(18)19)8-17(16-12)7-1-6-15/h2-5,8H,1,7H2,(H,18,19)
InChIKeyYLDNIEKBDXRSCM-UHFFFAOYSA-N
MW275.70 g/mol
LogP2.82
Rot. Bonds4

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

3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid (PubChem CID 6488245) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
PubChem CID6488245
Molecular FormulaC13H10ClN3O2
Molecular Weight275.70 g/mol
Exact Mass275.05
IUPAC Name3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
SMILESN#CCCn1cc(C(=O)O)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H10ClN3O2/c14-10-4-2-9(3-5-10)12-11(13(18)19)8-17(16-12)7-1-6-15/h2-5,8H,1,7H2,(H,18,19)
InChIKeyYLDNIEKBDXRSCM-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 ≤ 500275.70
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
3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
CID 6488238
1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazole-4-carboxylic acid
CID 6488239
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
N-(2-bromophenyl)-1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxamide
CID 2473217
3-phenyl-1-propylpyrazole-4-carboxylic acid
CID 61266498
3-(4-fluorophenyl)-1-propylpyrazole-4-carboxylic acid
CID 61266506
3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 3504376
2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide
CID 9358676
1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid
CID 61266693
N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 155968929

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid (CID 6488245) is 3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid is N#CCCn1cc(C(=O)O)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid?
The InChIKey is YLDNIEKBDXRSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c14-10-4-2-9(3-5-10)12-11(13(18)19)8-17(16-12)7-1-6-15/h2-5,8H,1,7H2,(H,18,19).
What are the key properties of 3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid?
3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid has a molecular weight of 275.70 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-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 6488245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).