1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide

C22H22N4O4 — CID 2489963

IUPAC1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H22N4O4/c1-28-17-8-6-16(7-9-17)24-22(27)18-14-26(12-4-11-23)25-21(18)15-5-10-19(29-2)20(13-15)30-3/h5-10,13-14H,4,12H2,1-3H3,(H,24,27)
InChIKeyWPPJEUYELFOJND-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.74
Rot. Bonds8

About 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide

1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide (PubChem CID 2489963) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide
PubChem CID2489963
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H22N4O4/c1-28-17-8-6-16(7-9-17)24-22(27)18-14-26(12-4-11-23)25-21(18)15-5-10-19(29-2)20(13-15)30-3/h5-10,13-14H,4,12H2,1-3H3,(H,24,27)
InChIKeyWPPJEUYELFOJND-UHFFFAOYSA-N
XLogP3.74
TPSA98.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,3-Dihydro-1,4-benzodioxin-6-YL)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 977138
3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 882240
3-(4-methoxyphenyl)-N,N-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 752166
3-[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-(morpholine-4-carbonyl)pyrazol-1-yl]propanenitrile
CID 2474170
N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2529498
2,5-Dihydro-2-(4-methoxyphenyl)-7-phenyl-4H-pyrazolo(3,4-d)pyridazin-4-one
CID 6409092
N-(4-methoxyphenyl)-3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1340223
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
CID 72707853
2-(3,4-dimethoxyphenyl)-N-[1-(4-methoxyphenyl)pyrazol-4-yl]acetamide
CID 141484722
2-(3,4-dimethoxyphenyl)-N-(1-phenylpyrazol-4-yl)acetamide
CID 141484724
N-(1-benzylpyrazol-4-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 141484732
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-1H-pyrazol-4-yl]acrylamide
CID 2176456

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide (CID 2489963) is 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide is COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is WPPJEUYELFOJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-28-17-8-6-16(7-9-17)24-22(27)18-14-26(12-4-11-23)25-21(18)15-5-10-19(29-2)20(13-15)30-3/h5-10,13-14H,4,12H2,1-3H3,(H,24,27).
What are the key properties of 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide?
1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2489963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).