ethyl 4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate

C28H31ClFN3O5 — CID 123944354

About ethyl 4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate

ethyl 4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate (PubChem CID 123944354) has the molecular formula C28H31ClFN3O5 and a molecular weight of 544.02 g/mol. Its IUPAC name is ethyl 4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate.

Molecular Properties

• Compound Name: ethyl 4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate
• PubChem CID: 123944354
• Molecular Formula: C28H31ClFN3O5
• Molecular Weight: 544.02 g/mol
• Exact Mass: 543.19
• IUPAC Name: ethyl 4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate
• SMILES: CCOC(=O)C(C)(COC)CC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(C(C)=O)n[nH]1
• InChI: InChI=1S/C28H31ClFN3O5/c1-5-38-27(36)28(3,16-37-4)15-21(31-26(35)25-14-24(17(2)34)32-33-25)12-18-6-8-19(9-7-18)22-13-20(29)10-11-23(22)30/h6-11,13-14,21H,5,12,15-16H2,1-4H3,(H,31,35)(H,32,33)
• InChIKey: DMBYTOVHBNAGLI-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 110.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.02
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate?

The IUPAC name of ethyl 4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate (CID 123944354) is ethyl 4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate.

What is the SMILES notation for ethyl 4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate?

The canonical SMILES for ethyl 4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate is CCOC(=O)C(C)(COC)CC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(C(C)=O)n[nH]1.

What is the InChIKey of ethyl 4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate?

The InChIKey is DMBYTOVHBNAGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN3O5/c1-5-38-27(36)28(3,16-37-4)15-21(31-26(35)25-14-24(17(2)34)32-33-25)12-18-6-8-19(9-7-18)22-13-20(29)10-11-23(22)30/h6-11,13-14,21H,5,12,15-16H2,1-4H3,(H,31,35)(H,32,33).

What are the key properties of ethyl 4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate?

ethyl 4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate has a molecular weight of 544.02 g/mol, XLogP of 5.02, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate is sourced from PubChem (CID 123944354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).