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

C22H22N4O3 — CID 6483983

IUPACN-benzyl-1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C22H22N4O3/c1-28-19-10-9-17(13-20(19)29-2)21-18(15-26(25-21)12-6-11-23)22(27)24-14-16-7-4-3-5-8-16/h3-5,7-10,13,15H,6,12,14H2,1-2H3,(H,24,27)
InChIKeyULYMBUCJYSRYJC-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.41
Rot. Bonds8

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

N-benzyl-1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxamide (PubChem CID 6483983) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-benzyl-1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxamide
PubChem CID6483983
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-benzyl-1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C22H22N4O3/c1-28-19-10-9-17(13-20(19)29-2)21-18(15-26(25-21)12-6-11-23)22(27)24-14-16-7-4-3-5-8-16/h3-5,7-10,13,15H,6,12,14H2,1-2H3,(H,24,27)
InChIKeyULYMBUCJYSRYJC-UHFFFAOYSA-N
XLogP3.41
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of N-benzyl-1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxamide (CID 6483983) is N-benzyl-1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxamide is COc1ccc(-c2nn(CCC#N)cc2C(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of N-benzyl-1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is ULYMBUCJYSRYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-28-19-10-9-17(13-20(19)29-2)21-18(15-26(25-21)12-6-11-23)22(27)24-14-16-7-4-3-5-8-16/h3-5,7-10,13,15H,6,12,14H2,1-2H3,(H,24,27).
What are the key properties of N-benzyl-1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxamide?
N-benzyl-1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 6483983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).