N-[(3-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(2-methylpropoxy)phenyl]pyrazol-3-yl]propanamide

C29H29ClFN3O2 — CID 67997587

About N-[(3-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(2-methylpropoxy)phenyl]pyrazol-3-yl]propanamide

N-[(3-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(2-methylpropoxy)phenyl]pyrazol-3-yl]propanamide (PubChem CID 67997587) has the molecular formula C29H29ClFN3O2 and a molecular weight of 506.02 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(2-methylpropoxy)phenyl]pyrazol-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(2-methylpropoxy)phenyl]pyrazol-3-yl]propanamide
• PubChem CID: 67997587
• Molecular Formula: C29H29ClFN3O2
• Molecular Weight: 506.02 g/mol
• Exact Mass: 505.19
• IUPAC Name: N-[(3-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(2-methylpropoxy)phenyl]pyrazol-3-yl]propanamide
• SMILES: CC(C)COc1ccc(-n2nc(CCC(=O)NCc3cccc(Cl)c3)cc2-c2cccc(F)c2)cc1
• InChI: InChI=1S/C29H29ClFN3O2/c1-20(2)19-36-27-12-10-26(11-13-27)34-28(22-6-4-8-24(31)16-22)17-25(33-34)9-14-29(35)32-18-21-5-3-7-23(30)15-21/h3-8,10-13,15-17,20H,9,14,18-19H2,1-2H3,(H,32,35)
• InChIKey: TYCAHRJZMPQPHX-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.02
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(2-methylpropoxy)phenyl]pyrazol-3-yl]propanamide?

The IUPAC name of N-[(3-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(2-methylpropoxy)phenyl]pyrazol-3-yl]propanamide (CID 67997587) is N-[(3-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(2-methylpropoxy)phenyl]pyrazol-3-yl]propanamide.

What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(2-methylpropoxy)phenyl]pyrazol-3-yl]propanamide?

The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(2-methylpropoxy)phenyl]pyrazol-3-yl]propanamide is CC(C)COc1ccc(-n2nc(CCC(=O)NCc3cccc(Cl)c3)cc2-c2cccc(F)c2)cc1.

What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(2-methylpropoxy)phenyl]pyrazol-3-yl]propanamide?

The InChIKey is TYCAHRJZMPQPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O2/c1-20(2)19-36-27-12-10-26(11-13-27)34-28(22-6-4-8-24(31)16-22)17-25(33-34)9-14-29(35)32-18-21-5-3-7-23(30)15-21/h3-8,10-13,15-17,20H,9,14,18-19H2,1-2H3,(H,32,35).

What are the key properties of N-[(3-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(2-methylpropoxy)phenyl]pyrazol-3-yl]propanamide?

N-[(3-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(2-methylpropoxy)phenyl]pyrazol-3-yl]propanamide has a molecular weight of 506.02 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(2-methylpropoxy)phenyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 67997587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).