N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide

C28H37N5O3 — CID 1052648

About N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide

N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide (PubChem CID 1052648) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide
• PubChem CID: 1052648
• Molecular Formula: C28H37N5O3
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.29
• IUPAC Name: N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide
• SMILES: CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C28H37N5O3/c1-8-16-32(27(35)29-23-11-9-10-19(2)20(23)3)18-26(34)30-25-17-24(28(4,5)6)31-33(25)21-12-14-22(36-7)15-13-21/h9-15,17H,8,16,18H2,1-7H3,(H,29,35)(H,30,34)
• InChIKey: XOPLPVDELWSMET-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide (CID 1052648) is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide is CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)Nc1cccc(C)c1C.

What is the InChIKey of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide?

The InChIKey is XOPLPVDELWSMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-8-16-32(27(35)29-23-11-9-10-19(2)20(23)3)18-26(34)30-25-17-24(28(4,5)6)31-33(25)21-12-14-22(36-7)15-13-21/h9-15,17H,8,16,18H2,1-7H3,(H,29,35)(H,30,34).

What are the key properties of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide?

N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide has a molecular weight of 491.64 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide is sourced from PubChem (CID 1052648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).