4-[[4-[(2-chloro-5-methylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide

C26H25ClN4O4 — CID 19400298

About 4-[[4-[(2-chloro-5-methylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide

4-[[4-[(2-chloro-5-methylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide (PubChem CID 19400298) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is 4-[[4-[(2-chloro-5-methylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[(2-chloro-5-methylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
• PubChem CID: 19400298
• Molecular Formula: C26H25ClN4O4
• Molecular Weight: 492.96 g/mol
• Exact Mass: 492.16
• IUPAC Name: 4-[[4-[(2-chloro-5-methylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
• SMILES: CCn1cc(NC(=O)c2ccc(COc3cc(C)ccc3Cl)cc2)c(C(=O)NCc2ccco2)n1
• InChI: InChI=1S/C26H25ClN4O4/c1-3-31-15-22(24(30-31)26(33)28-14-20-5-4-12-34-20)29-25(32)19-9-7-18(8-10-19)16-35-23-13-17(2)6-11-21(23)27/h4-13,15H,3,14,16H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: KTTNBCIKJQLEAU-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 98.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.96
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-chloro-5-methylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?

The IUPAC name of 4-[[4-[(2-chloro-5-methylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide (CID 19400298) is 4-[[4-[(2-chloro-5-methylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide.

What is the SMILES notation for 4-[[4-[(2-chloro-5-methylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?

The canonical SMILES for 4-[[4-[(2-chloro-5-methylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide is CCn1cc(NC(=O)c2ccc(COc3cc(C)ccc3Cl)cc2)c(C(=O)NCc2ccco2)n1.

What is the InChIKey of 4-[[4-[(2-chloro-5-methylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?

The InChIKey is KTTNBCIKJQLEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c1-3-31-15-22(24(30-31)26(33)28-14-20-5-4-12-34-20)29-25(32)19-9-7-18(8-10-19)16-35-23-13-17(2)6-11-21(23)27/h4-13,15H,3,14,16H2,1-2H3,(H,28,33)(H,29,32).

What are the key properties of 4-[[4-[(2-chloro-5-methylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?

4-[[4-[(2-chloro-5-methylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 492.96 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2-chloro-5-methylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19400298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).