methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate

C14H12ClN3O2 — CID 27109061

IUPACmethyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(CCC#N)nc1-c1cccc(Cl)c1
InChIInChI=1S/C14H12ClN3O2/c1-20-14(19)12-9-18(7-3-6-16)17-13(12)10-4-2-5-11(15)8-10/h2,4-5,8-9H,3,7H2,1H3
InChIKeyQUGDKFSQGATNGT-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.90
Rot. Bonds4

About methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate

methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate (PubChem CID 27109061) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
PubChem CID27109061
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Namemethyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(CCC#N)nc1-c1cccc(Cl)c1
InChIInChI=1S/C14H12ClN3O2/c1-20-14(19)12-9-18(7-3-6-16)17-13(12)10-4-2-5-11(15)8-10/h2,4-5,8-9H,3,7H2,1H3
InChIKeyQUGDKFSQGATNGT-UHFFFAOYSA-N
XLogP2.90
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
CID 6488238
3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide
CID 6483934
1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2333905
benzyl 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 2968426
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
3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
CID 6488245
1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 2489959
3-(3-chlorophenyl)-1-methylpyrazole-4-carboxylic acid
CID 43141384
N-(2-bromophenyl)-1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxamide
CID 2473217
(4-phenylphenyl) 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2529492
methyl 4-(3-chlorophenyl)-2-phenyl-1H-imidazole-5-carboxylate
CID 156703620

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate (CID 27109061) is methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate is COC(=O)c1cn(CCC#N)nc1-c1cccc(Cl)c1.
What is the InChIKey of methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate?
The InChIKey is QUGDKFSQGATNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-20-14(19)12-9-18(7-3-6-16)17-13(12)10-4-2-5-11(15)8-10/h2,4-5,8-9H,3,7H2,1H3.
What are the key properties of methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate?
methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate has a molecular weight of 289.72 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 27109061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).