1-(2,4-dichlorophenyl)-N-[3,3-dimethyl-1-oxo-1-(3-oxopentan-2-ylamino)butan-2-yl]-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide

C29H34Cl2N4O4 — CID 25260694

About 1-(2,4-dichlorophenyl)-N-[3,3-dimethyl-1-oxo-1-(3-oxopentan-2-ylamino)butan-2-yl]-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-N-[3,3-dimethyl-1-oxo-1-(3-oxopentan-2-ylamino)butan-2-yl]-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 25260694) has the molecular formula C29H34Cl2N4O4 and a molecular weight of 573.52 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-[3,3-dimethyl-1-oxo-1-(3-oxopentan-2-ylamino)butan-2-yl]-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-N-[3,3-dimethyl-1-oxo-1-(3-oxopentan-2-ylamino)butan-2-yl]-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
• PubChem CID: 25260694
• Molecular Formula: C29H34Cl2N4O4
• Molecular Weight: 573.52 g/mol
• Exact Mass: 572.20
• IUPAC Name: 1-(2,4-dichlorophenyl)-N-[3,3-dimethyl-1-oxo-1-(3-oxopentan-2-ylamino)butan-2-yl]-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
• SMILES: CCC(=O)C(C)NC(=O)C(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OC)cc2)c1C)C(C)(C)C
• InChI: InChI=1S/C29H34Cl2N4O4/c1-8-23(36)17(3)32-28(38)26(29(4,5)6)33-27(37)24-16(2)25(18-9-12-20(39-7)13-10-18)35(34-24)22-14-11-19(30)15-21(22)31/h9-15,17,26H,8H2,1-7H3,(H,32,38)(H,33,37)
• InChIKey: DWYCPXAICKFCBN-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-[3,3-dimethyl-1-oxo-1-(3-oxopentan-2-ylamino)butan-2-yl]-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?

The IUPAC name of 1-(2,4-dichlorophenyl)-N-[3,3-dimethyl-1-oxo-1-(3-oxopentan-2-ylamino)butan-2-yl]-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide (CID 25260694) is 1-(2,4-dichlorophenyl)-N-[3,3-dimethyl-1-oxo-1-(3-oxopentan-2-ylamino)butan-2-yl]-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-[3,3-dimethyl-1-oxo-1-(3-oxopentan-2-ylamino)butan-2-yl]-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-(2,4-dichlorophenyl)-N-[3,3-dimethyl-1-oxo-1-(3-oxopentan-2-ylamino)butan-2-yl]-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide is CCC(=O)C(C)NC(=O)C(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OC)cc2)c1C)C(C)(C)C.

What is the InChIKey of 1-(2,4-dichlorophenyl)-N-[3,3-dimethyl-1-oxo-1-(3-oxopentan-2-ylamino)butan-2-yl]-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?

The InChIKey is DWYCPXAICKFCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N4O4/c1-8-23(36)17(3)32-28(38)26(29(4,5)6)33-27(37)24-16(2)25(18-9-12-20(39-7)13-10-18)35(34-24)22-14-11-19(30)15-21(22)31/h9-15,17,26H,8H2,1-7H3,(H,32,38)(H,33,37).

What are the key properties of 1-(2,4-dichlorophenyl)-N-[3,3-dimethyl-1-oxo-1-(3-oxopentan-2-ylamino)butan-2-yl]-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?

1-(2,4-dichlorophenyl)-N-[3,3-dimethyl-1-oxo-1-(3-oxopentan-2-ylamino)butan-2-yl]-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 573.52 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-N-[3,3-dimethyl-1-oxo-1-(3-oxopentan-2-ylamino)butan-2-yl]-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 25260694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).