2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]propanamide

C21H16Cl2F4N4O4 — CID 19535905

About 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]propanamide

2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]propanamide (PubChem CID 19535905) has the molecular formula C21H16Cl2F4N4O4 and a molecular weight of 535.28 g/mol. Its IUPAC name is 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]propanamide.

Molecular Properties

• Compound Name: 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]propanamide
• PubChem CID: 19535905
• Molecular Formula: C21H16Cl2F4N4O4
• Molecular Weight: 535.28 g/mol
• Exact Mass: 534.05
• IUPAC Name: 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]propanamide
• SMILES: Cc1cc(Cl)ccc1Oc1cc(NC(=O)C(C)n2nc(C(F)F)c(Cl)c2C(F)F)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C21H16Cl2F4N4O4/c1-9-5-11(22)3-4-15(9)35-14-7-12(6-13(8-14)31(33)34)28-21(32)10(2)30-18(20(26)27)16(23)17(29-30)19(24)25/h3-8,10,19-20H,1-2H3,(H,28,32)
• InChIKey: LNEJZDXKCMMDTJ-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.28
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]propanamide?

The IUPAC name of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]propanamide (CID 19535905) is 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]propanamide.

What is the SMILES notation for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]propanamide?

The canonical SMILES for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]propanamide is Cc1cc(Cl)ccc1Oc1cc(NC(=O)C(C)n2nc(C(F)F)c(Cl)c2C(F)F)cc([N+](=O)[O-])c1.

What is the InChIKey of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]propanamide?

The InChIKey is LNEJZDXKCMMDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F4N4O4/c1-9-5-11(22)3-4-15(9)35-14-7-12(6-13(8-14)31(33)34)28-21(32)10(2)30-18(20(26)27)16(23)17(29-30)19(24)25/h3-8,10,19-20H,1-2H3,(H,28,32).

What are the key properties of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]propanamide?

2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]propanamide has a molecular weight of 535.28 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]propanamide is sourced from PubChem (CID 19535905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).