N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide

C28H32ClFN4O3 — CID 70816552

About N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide

N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide (PubChem CID 70816552) has the molecular formula C28H32ClFN4O3 and a molecular weight of 527.04 g/mol. Its IUPAC name is N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide.

Molecular Properties

• Compound Name: N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide
• PubChem CID: 70816552
• Molecular Formula: C28H32ClFN4O3
• Molecular Weight: 527.04 g/mol
• Exact Mass: 526.21
• IUPAC Name: N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide
• SMILES: CC(C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(C(=O)N2CCOCC2)c(F)c1
• InChI: InChI=1S/C28H32ClFN4O3/c1-18(19-8-9-23(24(30)14-19)27(36)33-10-12-37-13-11-33)26(35)31-17-22-16-25(28(2,3)4)32-34(22)21-7-5-6-20(29)15-21/h5-9,14-16,18H,10-13,17H2,1-4H3,(H,31,35)
• InChIKey: YIHSZDPJUWXXGY-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.04
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide?

The IUPAC name of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide (CID 70816552) is N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide.

What is the SMILES notation for N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide?

The canonical SMILES for N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide is CC(C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(C(=O)N2CCOCC2)c(F)c1.

What is the InChIKey of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide?

The InChIKey is YIHSZDPJUWXXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN4O3/c1-18(19-8-9-23(24(30)14-19)27(36)33-10-12-37-13-11-33)26(35)31-17-22-16-25(28(2,3)4)32-34(22)21-7-5-6-20(29)15-21/h5-9,14-16,18H,10-13,17H2,1-4H3,(H,31,35).

What are the key properties of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide?

N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide has a molecular weight of 527.04 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide is sourced from PubChem (CID 70816552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).