methyl 4-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C21H21F3N4O4 — CID 168563419

IUPACmethyl 4-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(-n3nc(C(F)(F)F)cc3C3CC3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C21H21F3N4O4/c1-32-20(31)15-11-27(8-9-29)19(30)18(15)25-13-4-6-14(7-5-13)28-16(12-2-3-12)10-17(26-28)21(22,23)24/h4-7,10,12,25,29H,2-3,8-9,11H2,1H3
InChIKeyHGDOEHZJJCWVSA-UHFFFAOYSA-N
MW450.42 g/mol
LogP2.44
Rot. Bonds7

About methyl 4-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563419) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is methyl 4-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563419
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Namemethyl 4-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(-n3nc(C(F)(F)F)cc3C3CC3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C21H21F3N4O4/c1-32-20(31)15-11-27(8-9-29)19(30)18(15)25-13-4-6-14(7-5-13)28-16(12-2-3-12)10-17(26-28)21(22,23)24/h4-7,10,12,25,29H,2-3,8-9,11H2,1H3
InChIKeyHGDOEHZJJCWVSA-UHFFFAOYSA-N
XLogP2.44
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564426
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 4-[4-cyano-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562408
methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561734
methyl 1-(2-hydroxyethyl)-4-[4-(2-methoxy-2-oxoethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564610
N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
CID 154467833
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate
CID 168561876
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 168564663
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-[4-(dimethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561272
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-tritylanilino)-2H-pyrrole-3-carboxylate
CID 168561735

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168563419) is methyl 4-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(-n3nc(C(F)(F)F)cc3C3CC3)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is HGDOEHZJJCWVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c1-32-20(31)15-11-27(8-9-29)19(30)18(15)25-13-4-6-14(7-5-13)28-16(12-2-3-12)10-17(26-28)21(22,23)24/h4-7,10,12,25,29H,2-3,8-9,11H2,1H3.
What are the key properties of methyl 4-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 450.42 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).