N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C23H20ClF3N4O4 — CID 19564043

About N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 19564043) has the molecular formula C23H20ClF3N4O4 and a molecular weight of 508.88 g/mol. Its IUPAC name is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
• PubChem CID: 19564043
• Molecular Formula: C23H20ClF3N4O4
• Molecular Weight: 508.88 g/mol
• Exact Mass: 508.11
• IUPAC Name: N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
• SMILES: Cc1cc(Cl)ccc1Oc1cc(NC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H20ClF3N4O4/c1-13-8-15(24)4-5-20(13)35-18-10-16(9-17(11-18)31(33)34)28-22(32)6-7-30-19(14-2-3-14)12-21(29-30)23(25,26)27/h4-5,8-12,14H,2-3,6-7H2,1H3,(H,28,32)
• InChIKey: ZYXSFBBALHNUTE-UHFFFAOYSA-N
• XLogP: 6.47
• 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	508.88
LogP ≤ 5	6.47
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 N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?

The IUPAC name of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 19564043) is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

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

The canonical SMILES for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is Cc1cc(Cl)ccc1Oc1cc(NC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)cc([N+](=O)[O-])c1.

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

The InChIKey is ZYXSFBBALHNUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O4/c1-13-8-15(24)4-5-20(13)35-18-10-16(9-17(11-18)31(33)34)28-22(32)6-7-30-19(14-2-3-14)12-21(29-30)23(25,26)27/h4-5,8-12,14H,2-3,6-7H2,1H3,(H,28,32).

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

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 508.88 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 19564043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).