N-(2-cyanoethyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide

C28H27N5O2 — CID 42755412

About N-(2-cyanoethyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide

N-(2-cyanoethyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide (PubChem CID 42755412) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-(2-cyanoethyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
• PubChem CID: 42755412
• Molecular Formula: C28H27N5O2
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.22
• IUPAC Name: N-(2-cyanoethyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
• SMILES: COc1ccc(-c2cc(C(=O)N(CCC#N)Cc3cccnc3)n(-c3cc(C)ccc3C)n2)cc1
• InChI: InChI=1S/C28H27N5O2/c1-20-7-8-21(2)26(16-20)33-27(17-25(31-33)23-9-11-24(35-3)12-10-23)28(34)32(15-5-13-29)19-22-6-4-14-30-18-22/h4,6-12,14,16-18H,5,15,19H2,1-3H3
• InChIKey: GDKXEABCYJGGGQ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 84.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide?

The IUPAC name of N-(2-cyanoethyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide (CID 42755412) is N-(2-cyanoethyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-(2-cyanoethyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide?

The canonical SMILES for N-(2-cyanoethyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)N(CCC#N)Cc3cccnc3)n(-c3cc(C)ccc3C)n2)cc1.

What is the InChIKey of N-(2-cyanoethyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide?

The InChIKey is GDKXEABCYJGGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-20-7-8-21(2)26(16-20)33-27(17-25(31-33)23-9-11-24(35-3)12-10-23)28(34)32(15-5-13-29)19-22-6-4-14-30-18-22/h4,6-12,14,16-18H,5,15,19H2,1-3H3.

What are the key properties of N-(2-cyanoethyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide?

N-(2-cyanoethyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 42755412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).