1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazole-4-carboxylic acid

C17H13N3O2 — CID 6488239

IUPAC1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazole-4-carboxylic acid
SMILESN#CCCn1cc(C(=O)O)c(-c2cccc3ccccc23)n1
InChIInChI=1S/C17H13N3O2/c18-9-4-10-20-11-15(17(21)22)16(19-20)14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,11H,4,10H2,(H,21,22)
InChIKeyYXPQEHOEXXHHAE-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.32
Rot. Bonds4

About 1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazole-4-carboxylic acid

1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazole-4-carboxylic acid (PubChem CID 6488239) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazole-4-carboxylic acid
PubChem CID6488239
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazole-4-carboxylic acid
SMILESN#CCCn1cc(C(=O)O)c(-c2cccc3ccccc23)n1
InChIInChI=1S/C17H13N3O2/c18-9-4-10-20-11-15(17(21)22)16(19-20)14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,11H,4,10H2,(H,21,22)
InChIKeyYXPQEHOEXXHHAE-UHFFFAOYSA-N
XLogP3.32
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.32
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
3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
CID 6488245
2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid
CID 9446895
3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid
CID 20848732
3-(2,3-difluorophenyl)-1-propylpyrazole-4-carboxylic acid
CID 114059314
N-(2-bromophenyl)-1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxamide
CID 2473217
3-phenyl-1-propylpyrazole-4-carboxylic acid
CID 61266498
methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 27109061
3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8855126
3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile
CID 3610684
benzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 2968426

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazole-4-carboxylic acid (CID 6488239) is 1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazole-4-carboxylic acid is N#CCCn1cc(C(=O)O)c(-c2cccc3ccccc23)n1.
What is the InChIKey of 1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazole-4-carboxylic acid?
The InChIKey is YXPQEHOEXXHHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c18-9-4-10-20-11-15(17(21)22)16(19-20)14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,11H,4,10H2,(H,21,22).
What are the key properties of 1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazole-4-carboxylic acid?
1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazole-4-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 6488239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).