6-[4-(4-cyano-2-methylcyclohepta-1,3,5-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-ethylpyridine-3-carboxamide

C20H19N5O2 — CID 135129785

About 6-[4-(4-cyano-2-methylcyclohepta-1,3,5-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-ethylpyridine-3-carboxamide

6-[4-(4-cyano-2-methylcyclohepta-1,3,5-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-ethylpyridine-3-carboxamide (PubChem CID 135129785) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 6-[4-(4-cyano-2-methylcyclohepta-1,3,5-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-ethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-(4-cyano-2-methylcyclohepta-1,3,5-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-ethylpyridine-3-carboxamide
• PubChem CID: 135129785
• Molecular Formula: C20H19N5O2
• Molecular Weight: 361.41 g/mol
• Exact Mass: 361.15
• IUPAC Name: 6-[4-(4-cyano-2-methylcyclohepta-1,3,5-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-ethylpyridine-3-carboxamide
• SMILES: CCNC(=O)c1ccc(-n2[nH]cc(C3=C(C)C=C(C#N)C=CC3)c2=O)nc1
• InChI: InChI=1S/C20H19N5O2/c1-3-22-19(26)15-7-8-18(23-11-15)25-20(27)17(12-24-25)16-6-4-5-14(10-21)9-13(16)2/h4-5,7-9,11-12,24H,3,6H2,1-2H3,(H,22,26)
• InChIKey: KFBJVVYXEJEHEL-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 103.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.41
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-cyano-2-methylcyclohepta-1,3,5-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-ethylpyridine-3-carboxamide?

The IUPAC name of 6-[4-(4-cyano-2-methylcyclohepta-1,3,5-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-ethylpyridine-3-carboxamide (CID 135129785) is 6-[4-(4-cyano-2-methylcyclohepta-1,3,5-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-ethylpyridine-3-carboxamide.

What is the SMILES notation for 6-[4-(4-cyano-2-methylcyclohepta-1,3,5-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-ethylpyridine-3-carboxamide?

The canonical SMILES for 6-[4-(4-cyano-2-methylcyclohepta-1,3,5-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-ethylpyridine-3-carboxamide is CCNC(=O)c1ccc(-n2[nH]cc(C3=C(C)C=C(C#N)C=CC3)c2=O)nc1.

What is the InChIKey of 6-[4-(4-cyano-2-methylcyclohepta-1,3,5-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-ethylpyridine-3-carboxamide?

The InChIKey is KFBJVVYXEJEHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-3-22-19(26)15-7-8-18(23-11-15)25-20(27)17(12-24-25)16-6-4-5-14(10-21)9-13(16)2/h4-5,7-9,11-12,24H,3,6H2,1-2H3,(H,22,26).

What are the key properties of 6-[4-(4-cyano-2-methylcyclohepta-1,3,5-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-ethylpyridine-3-carboxamide?

6-[4-(4-cyano-2-methylcyclohepta-1,3,5-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-ethylpyridine-3-carboxamide has a molecular weight of 361.41 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-cyano-2-methylcyclohepta-1,3,5-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 135129785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).