methyl 4-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C22H22ClF3N4O4 — CID 168564083

IUPACmethyl 4-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc(Cl)c2-n2nc(C(F)(F)F)c3c2CCCC3)C(=O)N(CCO)C1
InChIInChI=1S/C22H22ClF3N4O4/c1-34-21(33)13-11-29(9-10-31)20(32)17(13)27-15-7-4-6-14(23)18(15)30-16-8-3-2-5-12(16)19(28-30)22(24,25)26/h4,6-7,27,31H,2-3,5,8-11H2,1H3
InChIKeyQPWGEBNVCMWRTK-UHFFFAOYSA-N
MW498.89 g/mol
LogP3.10
Rot. Bonds6

About methyl 4-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564083) has the molecular formula C22H22ClF3N4O4 and a molecular weight of 498.89 g/mol. Its IUPAC name is methyl 4-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168564083
Molecular FormulaC22H22ClF3N4O4
Molecular Weight498.89 g/mol
Exact Mass498.13
IUPAC Namemethyl 4-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc(Cl)c2-n2nc(C(F)(F)F)c3c2CCCC3)C(=O)N(CCO)C1
InChIInChI=1S/C22H22ClF3N4O4/c1-34-21(33)13-11-29(9-10-31)20(32)17(13)27-15-7-4-6-14(23)18(15)30-16-8-3-2-5-12(16)19(28-30)22(24,25)26/h4,6-7,27,31H,2-3,5,8-11H2,1H3
InChIKeyQPWGEBNVCMWRTK-UHFFFAOYSA-N
XLogP3.10
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.89
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-[3-chloro-2-(4-ethylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561092
methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566
methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562830
methyl 4-(3-chloro-2-propan-2-ylsulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565573
methyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564382
2-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]ethene-1,1,2-tricarbonitrile
CID 168608658
methyl 4-[2-chloro-5-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561790
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(propan-2-ylamino)anilino]-2H-pyrrole-3-carboxylate
CID 168561437
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate
CID 168564139
methyl 1-(2-hydroxyethyl)-4-(2-methyl-4-pyrrolidin-1-ylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565133
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-2-methylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563228

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168564083) is methyl 4-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cccc(Cl)c2-n2nc(C(F)(F)F)c3c2CCCC3)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is QPWGEBNVCMWRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O4/c1-34-21(33)13-11-29(9-10-31)20(32)17(13)27-15-7-4-6-14(23)18(15)30-16-8-3-2-5-12(16)19(28-30)22(24,25)26/h4,6-7,27,31H,2-3,5,8-11H2,1H3.
What are the key properties of methyl 4-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 498.89 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).