3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C17H17ClN4O3 — CID 168558013

IUPAC3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCc1nn(-c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)c(C)c1Cl
InChIInChI=1S/C17H17ClN4O3/c1-10-16(18)11(2)22(20-10)13-5-3-12(4-6-13)19-14-9-15(24)21(7-8-23)17(14)25/h3-6,9,19,23H,7-8H2,1-2H3
InChIKeyTXWTWFOVKXJOQM-UHFFFAOYSA-N
MW360.80 g/mol
LogP1.80
Rot. Bonds5

About 3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168558013) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is 3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168558013
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Name3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCc1nn(-c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)c(C)c1Cl
InChIInChI=1S/C17H17ClN4O3/c1-10-16(18)11(2)22(20-10)13-5-3-12(4-6-13)19-14-9-15(24)21(7-8-23)17(14)25/h3-6,9,19,23H,7-8H2,1-2H3
InChIKeyTXWTWFOVKXJOQM-UHFFFAOYSA-N
XLogP1.80
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 168559674
1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione
CID 168556665
3-[(4-chloro-3-ethyl-2-methylquinolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557920
1-(2-hydroxyethyl)-3-[4-(1-hydroxyethyl)anilino]pyrrole-2,5-dione
CID 168556530
1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-phenylpyrazole-3-carboxylic acid
CID 168557829
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560492
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168556010
1-(2-hydroxyethyl)-3-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]pyrrole-2,5-dione
CID 168557619
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
1-(2-hydroxyethyl)-3-(4-propan-2-yloxyanilino)pyrrole-2,5-dione
CID 168560112

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168558013) is 3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is Cc1nn(-c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)c(C)c1Cl.
What is the InChIKey of 3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is TXWTWFOVKXJOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c1-10-16(18)11(2)22(20-10)13-5-3-12(4-6-13)19-14-9-15(24)21(7-8-23)17(14)25/h3-6,9,19,23H,7-8H2,1-2H3.
What are the key properties of 3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 360.80 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168558013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).