methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrrol-2-yl]propanoate

C28H29ClN4O4 — CID 3529670

About methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrrol-2-yl]propanoate

methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrrol-2-yl]propanoate (PubChem CID 3529670) has the molecular formula C28H29ClN4O4 and a molecular weight of 521.02 g/mol. Its IUPAC name is methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrrol-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrrol-2-yl]propanoate
• PubChem CID: 3529670
• Molecular Formula: C28H29ClN4O4
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.19
• IUPAC Name: methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrrol-2-yl]propanoate
• SMILES: COC(=O)CCc1c(-c2c(C)n(C)n(-c3ccccc3)c2=O)c(C(N)=O)c(C)n1Cc1cccc(Cl)c1
• InChI: InChI=1S/C28H29ClN4O4/c1-17-25(28(36)33(31(17)3)21-11-6-5-7-12-21)26-22(13-14-23(34)37-4)32(18(2)24(26)27(30)35)16-19-9-8-10-20(29)15-19/h5-12,15H,13-14,16H2,1-4H3,(H2,30,35)
• InChIKey: XAGARWNWISDHSW-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 101.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrrol-2-yl]propanoate?

The IUPAC name of methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrrol-2-yl]propanoate (CID 3529670) is methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrrol-2-yl]propanoate.

What is the SMILES notation for methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrrol-2-yl]propanoate?

The canonical SMILES for methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrrol-2-yl]propanoate is COC(=O)CCc1c(-c2c(C)n(C)n(-c3ccccc3)c2=O)c(C(N)=O)c(C)n1Cc1cccc(Cl)c1.

What is the InChIKey of methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrrol-2-yl]propanoate?

The InChIKey is XAGARWNWISDHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4/c1-17-25(28(36)33(31(17)3)21-11-6-5-7-12-21)26-22(13-14-23(34)37-4)32(18(2)24(26)27(30)35)16-19-9-8-10-20(29)15-19/h5-12,15H,13-14,16H2,1-4H3,(H2,30,35).

What are the key properties of methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrrol-2-yl]propanoate?

methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrrol-2-yl]propanoate has a molecular weight of 521.02 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrrol-2-yl]propanoate is sourced from PubChem (CID 3529670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).