1-(2-hydroxyethyl)-3-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]pyrrole-2,5-dione

C20H19F3N4O3 — CID 168557619

IUPAC1-(2-hydroxyethyl)-3-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc2)C(=O)N1CCO
InChIInChI=1S/C20H19F3N4O3/c21-20(22,23)18-14-3-1-2-4-16(14)27(25-18)13-7-5-12(6-8-13)24-15-11-17(29)26(9-10-28)19(15)30/h5-8,11,24,28H,1-4,9-10H2
InChIKeyVRVRKANPLATJDD-UHFFFAOYSA-N
MW420.39 g/mol
LogP2.43
Rot. Bonds5

About 1-(2-hydroxyethyl)-3-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]pyrrole-2,5-dione (PubChem CID 168557619) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]pyrrole-2,5-dione
PubChem CID168557619
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name1-(2-hydroxyethyl)-3-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc2)C(=O)N1CCO
InChIInChI=1S/C20H19F3N4O3/c21-20(22,23)18-14-3-1-2-4-16(14)27(25-18)13-7-5-12(6-8-13)24-15-11-17(29)26(9-10-28)19(15)30/h5-8,11,24,28H,1-4,9-10H2
InChIKeyVRVRKANPLATJDD-UHFFFAOYSA-N
XLogP2.43
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.43
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

[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanol
CID 24825810
1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxymethyl)anilino]pyrrole-2,5-dione
CID 168558589
1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione
CID 168559349
2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid
CID 50992931
N-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 3159357
N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]cyclopropanesulfonamide
CID 24826369
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168556010
N-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4860978
3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560492
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559183
1-(2-hydroxyethyl)-3-[4-(1-hydroxyethyl)anilino]pyrrole-2,5-dione
CID 168556530
N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4861014

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]pyrrole-2,5-dione (CID 168557619) is 1-(2-hydroxyethyl)-3-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]pyrrole-2,5-dione is O=C1C=C(Nc2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc2)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]pyrrole-2,5-dione?
The InChIKey is VRVRKANPLATJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c21-20(22,23)18-14-3-1-2-4-16(14)27(25-18)13-7-5-12(6-8-13)24-15-11-17(29)26(9-10-28)19(15)30/h5-8,11,24,28H,1-4,9-10H2.
What are the key properties of 1-(2-hydroxyethyl)-3-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]pyrrole-2,5-dione has a molecular weight of 420.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]pyrrole-2,5-dione is sourced from PubChem (CID 168557619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).