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

C21H20N4O2 — CID 2529498

IUPACN-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H20N4O2/c1-27-18-10-8-17(9-11-18)20-19(15-25(24-20)13-5-12-22)21(26)23-14-16-6-3-2-4-7-16/h2-4,6-11,15H,5,13-14H2,1H3,(H,23,26)
InChIKeyPQTZNUWUXDVABT-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.40
Rot. Bonds7

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

N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide (PubChem CID 2529498) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide
PubChem CID2529498
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC NameN-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H20N4O2/c1-27-18-10-8-17(9-11-18)20-19(15-25(24-20)13-5-12-22)21(26)23-14-16-6-3-2-4-7-16/h2-4,6-11,15H,5,13-14H2,1H3,(H,23,26)
InChIKeyPQTZNUWUXDVABT-UHFFFAOYSA-N
XLogP3.40
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide (CID 2529498) is N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide is COc1ccc(-c2nn(CCC#N)cc2C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is PQTZNUWUXDVABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-27-18-10-8-17(9-11-18)20-19(15-25(24-20)13-5-12-22)21(26)23-14-16-6-3-2-4-7-16/h2-4,6-11,15H,5,13-14H2,1H3,(H,23,26).
What are the key properties of N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide?
N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 360.42 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2529498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).