ethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate

C23H22N4O4 — CID 2529442

IUPACethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H22N4O4/c1-3-31-23(29)17-5-9-18(10-6-17)25-22(28)20-15-27(14-4-13-24)26-21(20)16-7-11-19(30-2)12-8-16/h5-12,15H,3-4,14H2,1-2H3,(H,25,28)
InChIKeyHJQVRVDYMSAUGU-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.90
Rot. Bonds8

About ethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate

ethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate (PubChem CID 2529442) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate
PubChem CID2529442
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Nameethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H22N4O4/c1-3-31-23(29)17-5-9-18(10-6-17)25-22(28)20-15-27(14-4-13-24)26-21(20)16-7-11-19(30-2)12-8-16/h5-12,15H,3-4,14H2,1-2H3,(H,25,28)
InChIKeyHJQVRVDYMSAUGU-UHFFFAOYSA-N
XLogP3.90
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 1340433
1-(2-cyanoethyl)-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 6483997
1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 2489959
ethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
CID 6483989
1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 2534939
ethyl 4-[(1,3-diphenylpyrazole-4-carbonyl)amino]benzoate
CID 1355724
N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 6483972
1-benzyl-N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 30997182
1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(2-methoxyphenyl)pyrazole-4-carboxamide
CID 6483955
N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 70687976
(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 2512413
ethyl 4-[[6-(4-methoxyanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109129362

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate (CID 2529442) is ethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of ethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate?
The InChIKey is HJQVRVDYMSAUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-3-31-23(29)17-5-9-18(10-6-17)25-22(28)20-15-27(14-4-13-24)26-21(20)16-7-11-19(30-2)12-8-16/h5-12,15H,3-4,14H2,1-2H3,(H,25,28).
What are the key properties of ethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate?
ethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate has a molecular weight of 418.45 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 2529442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).