3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-phenylpyrrole-2,5-dione

C21H17ClN4O3 — CID 1177165

IUPAC3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-phenylpyrrole-2,5-dione
SMILESCc1c(NC2=C(Cl)C(=O)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H17ClN4O3/c1-13-17(21(29)26(24(13)2)15-11-7-4-8-12-15)23-18-16(22)19(27)25(20(18)28)14-9-5-3-6-10-14/h3-12,23H,1-2H3
InChIKeyFHALMQCJZITVFD-UHFFFAOYSA-N
MW408.85 g/mol
LogP2.92
Rot. Bonds4

About 3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-phenylpyrrole-2,5-dione

3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-phenylpyrrole-2,5-dione (PubChem CID 1177165) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is 3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-phenylpyrrole-2,5-dione
PubChem CID1177165
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-phenylpyrrole-2,5-dione
SMILESCc1c(NC2=C(Cl)C(=O)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H17ClN4O3/c1-13-17(21(29)26(24(13)2)15-11-7-4-8-12-15)23-18-16(22)19(27)25(20(18)28)14-9-5-3-6-10-14/h3-12,23H,1-2H3
InChIKeyFHALMQCJZITVFD-UHFFFAOYSA-N
XLogP2.92
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-phenylpyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-phenylpyrrole-2,5-dione (CID 1177165) is 3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-phenylpyrrole-2,5-dione is Cc1c(NC2=C(Cl)C(=O)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-phenylpyrrole-2,5-dione?
The InChIKey is FHALMQCJZITVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-13-17(21(29)26(24(13)2)15-11-7-4-8-12-15)23-18-16(22)19(27)25(20(18)28)14-9-5-3-6-10-14/h3-12,23H,1-2H3.
What are the key properties of 3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-phenylpyrrole-2,5-dione?
3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-phenylpyrrole-2,5-dione has a molecular weight of 408.85 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 1177165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).