benzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate

C20H16BrN3O2 — CID 2968426

IUPACbenzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
SMILESN#CCCn1cc(C(=O)OCc2ccccc2)c(-c2cccc(Br)c2)n1
InChIInChI=1S/C20H16BrN3O2/c21-17-9-4-8-16(12-17)19-18(13-24(23-19)11-5-10-22)20(25)26-14-15-6-2-1-3-7-15/h1-4,6-9,12-13H,5,11,14H2
InChIKeyILICLQKEOFZIBL-UHFFFAOYSA-N
MW410.27 g/mol
LogP4.58
Rot. Bonds6

About benzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate

benzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate (PubChem CID 2968426) has the molecular formula C20H16BrN3O2 and a molecular weight of 410.27 g/mol. Its IUPAC name is benzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
PubChem CID2968426
Molecular FormulaC20H16BrN3O2
Molecular Weight410.27 g/mol
Exact Mass409.04
IUPAC Namebenzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
SMILESN#CCCn1cc(C(=O)OCc2ccccc2)c(-c2cccc(Br)c2)n1
InChIInChI=1S/C20H16BrN3O2/c21-17-9-4-8-16(12-17)19-18(13-24(23-19)11-5-10-22)20(25)26-14-15-6-2-1-3-7-15/h1-4,6-9,12-13H,5,11,14H2
InChIKeyILICLQKEOFZIBL-UHFFFAOYSA-N
XLogP4.58
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 27109061
1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2333905
3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
CID 6488238
phenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate
CID 2969492
ethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
CID 6483989
N-(2-bromophenyl)-1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxamide
CID 2473217
3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide
CID 6483934
(4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate
CID 7755123
cyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
CID 8980258
(4-phenylphenyl) 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2529492
3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
CID 6488245
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate?
The IUPAC name of benzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate (CID 2968426) is benzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate.
What is the SMILES notation for benzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate?
The canonical SMILES for benzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate is N#CCCn1cc(C(=O)OCc2ccccc2)c(-c2cccc(Br)c2)n1.
What is the InChIKey of benzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate?
The InChIKey is ILICLQKEOFZIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2/c21-17-9-4-8-16(12-17)19-18(13-24(23-19)11-5-10-22)20(25)26-14-15-6-2-1-3-7-15/h1-4,6-9,12-13H,5,11,14H2.
What are the key properties of benzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate?
benzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate has a molecular weight of 410.27 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2968426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).