N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide

C27H33FN4O2 — CID 3972120

About N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide (PubChem CID 3972120) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide.

Molecular Properties

• Compound Name: N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide
• PubChem CID: 3972120
• Molecular Formula: C27H33FN4O2
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.26
• IUPAC Name: N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide
• SMILES: CC(C)CCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)CC(C)C
• InChI: InChI=1S/C27H33FN4O2/c1-19(2)14-15-31(27(34)16-20(3)4)18-26(33)29-25-17-24(21-8-6-5-7-9-21)30-32(25)23-12-10-22(28)11-13-23/h5-13,17,19-20H,14-16,18H2,1-4H3,(H,29,33)
• InChIKey: SVIIHIAOACACSN-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide?

The IUPAC name of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide (CID 3972120) is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide.

What is the SMILES notation for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide?

The canonical SMILES for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide is CC(C)CCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)CC(C)C.

What is the InChIKey of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide?

The InChIKey is SVIIHIAOACACSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O2/c1-19(2)14-15-31(27(34)16-20(3)4)18-26(33)29-25-17-24(21-8-6-5-7-9-21)30-32(25)23-12-10-22(28)11-13-23/h5-13,17,19-20H,14-16,18H2,1-4H3,(H,29,33).

What are the key properties of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide?

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide has a molecular weight of 464.59 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide is sourced from PubChem (CID 3972120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).