ethyl 5-[chloro-(2-chlorophenyl)carbamoyl]-3-[(4-fluoro-3-nitrobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate

C24H21Cl2FN6O6 — CID 87319946

About ethyl 5-[chloro-(2-chlorophenyl)carbamoyl]-3-[(4-fluoro-3-nitrobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate

ethyl 5-[chloro-(2-chlorophenyl)carbamoyl]-3-[(4-fluoro-3-nitrobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate (PubChem CID 87319946) has the molecular formula C24H21Cl2FN6O6 and a molecular weight of 579.37 g/mol. Its IUPAC name is ethyl 5-[chloro-(2-chlorophenyl)carbamoyl]-3-[(4-fluoro-3-nitrobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[chloro-(2-chlorophenyl)carbamoyl]-3-[(4-fluoro-3-nitrobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
• PubChem CID: 87319946
• Molecular Formula: C24H21Cl2FN6O6
• Molecular Weight: 579.37 g/mol
• Exact Mass: 578.09
• IUPAC Name: ethyl 5-[chloro-(2-chlorophenyl)carbamoyl]-3-[(4-fluoro-3-nitrobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
• SMILES: CCOC(=O)n1nc2c(c1NC(=O)c1ccc(F)c([N+](=O)[O-])c1)CN(C(=O)N(Cl)c1ccccc1Cl)C2(C)C
• InChI: InChI=1S/C24H21Cl2FN6O6/c1-4-39-23(36)32-20(28-21(34)13-9-10-16(27)18(11-13)33(37)38)14-12-30(24(2,3)19(14)29-32)22(35)31(26)17-8-6-5-7-15(17)25/h5-11H,4,12H2,1-3H3,(H,28,34)
• InChIKey: YHXFYNBKRMOZFG-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 139.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.37
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[chloro-(2-chlorophenyl)carbamoyl]-3-[(4-fluoro-3-nitrobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?

The IUPAC name of ethyl 5-[chloro-(2-chlorophenyl)carbamoyl]-3-[(4-fluoro-3-nitrobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate (CID 87319946) is ethyl 5-[chloro-(2-chlorophenyl)carbamoyl]-3-[(4-fluoro-3-nitrobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate.

What is the SMILES notation for ethyl 5-[chloro-(2-chlorophenyl)carbamoyl]-3-[(4-fluoro-3-nitrobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?

The canonical SMILES for ethyl 5-[chloro-(2-chlorophenyl)carbamoyl]-3-[(4-fluoro-3-nitrobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate is CCOC(=O)n1nc2c(c1NC(=O)c1ccc(F)c([N+](=O)[O-])c1)CN(C(=O)N(Cl)c1ccccc1Cl)C2(C)C.

What is the InChIKey of ethyl 5-[chloro-(2-chlorophenyl)carbamoyl]-3-[(4-fluoro-3-nitrobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?

The InChIKey is YHXFYNBKRMOZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN6O6/c1-4-39-23(36)32-20(28-21(34)13-9-10-16(27)18(11-13)33(37)38)14-12-30(24(2,3)19(14)29-32)22(35)31(26)17-8-6-5-7-15(17)25/h5-11H,4,12H2,1-3H3,(H,28,34).

What are the key properties of ethyl 5-[chloro-(2-chlorophenyl)carbamoyl]-3-[(4-fluoro-3-nitrobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?

ethyl 5-[chloro-(2-chlorophenyl)carbamoyl]-3-[(4-fluoro-3-nitrobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate has a molecular weight of 579.37 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[chloro-(2-chlorophenyl)carbamoyl]-3-[(4-fluoro-3-nitrobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate is sourced from PubChem (CID 87319946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).