N-[2-(5-chloro-2-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C27H26ClFN4O4 — CID 121364614

About N-[2-(5-chloro-2-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[2-(5-chloro-2-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121364614) has the molecular formula C27H26ClFN4O4 and a molecular weight of 524.98 g/mol. Its IUPAC name is N-[2-(5-chloro-2-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(5-chloro-2-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
• PubChem CID: 121364614
• Molecular Formula: C27H26ClFN4O4
• Molecular Weight: 524.98 g/mol
• Exact Mass: 524.16
• IUPAC Name: N-[2-(5-chloro-2-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
• SMILES: COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCOc1cc(Cl)ccc1F
• InChI: InChI=1S/C27H26ClFN4O4/c1-36-18-24-22(27(35)30-11-13-37-25-14-21(28)9-10-23(25)29)17-33(31-24)16-20-7-5-19(6-8-20)15-32-12-3-2-4-26(32)34/h2-10,12,14,17H,11,13,15-16,18H2,1H3,(H,30,35)
• InChIKey: VSFNMIHOXZTLHK-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.98
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The IUPAC name of N-[2-(5-chloro-2-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121364614) is N-[2-(5-chloro-2-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[2-(5-chloro-2-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[2-(5-chloro-2-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCOc1cc(Cl)ccc1F.

What is the InChIKey of N-[2-(5-chloro-2-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The InChIKey is VSFNMIHOXZTLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O4/c1-36-18-24-22(27(35)30-11-13-37-25-14-21(28)9-10-23(25)29)17-33(31-24)16-20-7-5-19(6-8-20)15-32-12-3-2-4-26(32)34/h2-10,12,14,17H,11,13,15-16,18H2,1H3,(H,30,35).

What are the key properties of N-[2-(5-chloro-2-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

N-[2-(5-chloro-2-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 524.98 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-chloro-2-fluorophenoxy)ethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121364614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).