2-[(3-ethylphenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide

C29H30FN5O2 — CID 4590424

About 2-[(3-ethylphenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide

2-[(3-ethylphenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide (PubChem CID 4590424) has the molecular formula C29H30FN5O2 and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[(3-ethylphenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-ethylphenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
• PubChem CID: 4590424
• Molecular Formula: C29H30FN5O2
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.24
• IUPAC Name: 2-[(3-ethylphenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
• SMILES: CCc1cccc(NC(=O)N(CC(=O)Nc2cc(-c3ccccc3)nn2-c2ccc(F)cc2)C(C)C)c1
• InChI: InChI=1S/C29H30FN5O2/c1-4-21-9-8-12-24(17-21)31-29(37)34(20(2)3)19-28(36)32-27-18-26(22-10-6-5-7-11-22)33-35(27)25-15-13-23(30)14-16-25/h5-18,20H,4,19H2,1-3H3,(H,31,37)(H,32,36)
• InChIKey: SYMCULYGWQPNCH-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylphenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?

The IUPAC name of 2-[(3-ethylphenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide (CID 4590424) is 2-[(3-ethylphenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide.

What is the SMILES notation for 2-[(3-ethylphenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?

The canonical SMILES for 2-[(3-ethylphenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide is CCc1cccc(NC(=O)N(CC(=O)Nc2cc(-c3ccccc3)nn2-c2ccc(F)cc2)C(C)C)c1.

What is the InChIKey of 2-[(3-ethylphenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?

The InChIKey is SYMCULYGWQPNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O2/c1-4-21-9-8-12-24(17-21)31-29(37)34(20(2)3)19-28(36)32-27-18-26(22-10-6-5-7-11-22)33-35(27)25-15-13-23(30)14-16-25/h5-18,20H,4,19H2,1-3H3,(H,31,37)(H,32,36).

What are the key properties of 2-[(3-ethylphenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?

2-[(3-ethylphenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide has a molecular weight of 499.59 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-ethylphenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 4590424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).