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

C23H21ClN4O3 — CID 1185848

IUPAC3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(2,3-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(Cl)=C(Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1C
InChIInChI=1S/C23H21ClN4O3/c1-13-9-8-12-17(14(13)2)27-21(29)18(24)20(22(27)30)25-19-15(3)26(4)28(23(19)31)16-10-6-5-7-11-16/h5-12,25H,1-4H3
InChIKeyIEJUBMWVDCJUDS-UHFFFAOYSA-N
MW436.90 g/mol
LogP3.54
Rot. Bonds4

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

3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(2,3-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 1185848) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(2,3-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(2,3-dimethylphenyl)pyrrole-2,5-dione
PubChem CID1185848
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(2,3-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(Cl)=C(Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1C
InChIInChI=1S/C23H21ClN4O3/c1-13-9-8-12-17(14(13)2)27-21(29)18(24)20(22(27)30)25-19-15(3)26(4)28(23(19)31)16-10-6-5-7-11-16/h5-12,25H,1-4H3
InChIKeyIEJUBMWVDCJUDS-UHFFFAOYSA-N
XLogP3.54
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 4826948
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-(3,4-dimethylphenyl)urea
CID 1305919
1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-(3-methylphenyl)urea
CID 909097
1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-(2,3-dimethylphenyl)urea
CID 22430344
3-Chloro-1-cyclohexyl-4-o-tolylamino-pyrrole-2,5-dione
CID 728009
CID 1177165
CID 1177165
4-({[(2,3-Dimethylphenyl)amino]thioxomethyl}amino)-2,3-dimethyl-1-phenyl-3-pyr azolin-5-one
CID 1342350
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 2999521
4-(4-Amino-2-methyl-phenylazo)-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one
CID 3118906
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 4880627
2-[N-(butan-2-yl)-2-chloroacetamido]-N-(2,3-dimethylphenyl)acetamide
CID 5009750
1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-(2-ethylphenyl)urea
CID 15989506

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(2,3-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(2,3-dimethylphenyl)pyrrole-2,5-dione (CID 1185848) is 3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(2,3-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(2,3-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(2,3-dimethylphenyl)pyrrole-2,5-dione is Cc1cccc(N2C(=O)C(Cl)=C(Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1C.
What is the InChIKey of 3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(2,3-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is IEJUBMWVDCJUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-13-9-8-12-17(14(13)2)27-21(29)18(24)20(22(27)30)25-19-15(3)26(4)28(23(19)31)16-10-6-5-7-11-16/h5-12,25H,1-4H3.
What are the key properties of 3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(2,3-dimethylphenyl)pyrrole-2,5-dione?
3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(2,3-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 436.90 g/mol, XLogP of 3.54, 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-(2,3-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 1185848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).