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

C23H26N6O4 — CID 168562837

IUPACmethyl 4-[4-[3-(1-ethyl-5-methylpyrazol-4-yl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCn1ncc(-c2ccn(-c3ccc(NC4=C(C(=O)OC)CN(CCO)C4=O)cc3)n2)c1C
InChIInChI=1S/C23H26N6O4/c1-4-28-15(2)18(13-24-28)20-9-10-29(26-20)17-7-5-16(6-8-17)25-21-19(23(32)33-3)14-27(11-12-30)22(21)31/h5-10,13,25,30H,4,11-12,14H2,1-3H3
InChIKeyCTXHRRTWEAAKQX-UHFFFAOYSA-N
MW450.50 g/mol
LogP1.74
Rot. Bonds8

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

methyl 4-[4-[3-(1-ethyl-5-methylpyrazol-4-yl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562837) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is methyl 4-[4-[3-(1-ethyl-5-methylpyrazol-4-yl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(1-ethyl-5-methylpyrazol-4-yl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562837
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Namemethyl 4-[4-[3-(1-ethyl-5-methylpyrazol-4-yl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCn1ncc(-c2ccn(-c3ccc(NC4=C(C(=O)OC)CN(CCO)C4=O)cc3)n2)c1C
InChIInChI=1S/C23H26N6O4/c1-4-28-15(2)18(13-24-28)20-9-10-29(26-20)17-7-5-16(6-8-17)25-21-19(23(32)33-3)14-27(11-12-30)22(21)31/h5-10,13,25,30H,4,11-12,14H2,1-3H3
InChIKeyCTXHRRTWEAAKQX-UHFFFAOYSA-N
XLogP1.74
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 168564663
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate
CID 168561876
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 1-(2-hydroxyethyl)-5-oxo-4-(4-propylsulfanylanilino)-2H-pyrrole-3-carboxylate
CID 168565175
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylphenyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565428
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565802
methyl 4-(4-butylsulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562782
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
methyl 4-[4-[(4-chloropyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563188

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(1-ethyl-5-methylpyrazol-4-yl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[4-[3-(1-ethyl-5-methylpyrazol-4-yl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168562837) is methyl 4-[4-[3-(1-ethyl-5-methylpyrazol-4-yl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[4-[3-(1-ethyl-5-methylpyrazol-4-yl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[4-[3-(1-ethyl-5-methylpyrazol-4-yl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is CCn1ncc(-c2ccn(-c3ccc(NC4=C(C(=O)OC)CN(CCO)C4=O)cc3)n2)c1C.
What is the InChIKey of methyl 4-[4-[3-(1-ethyl-5-methylpyrazol-4-yl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is CTXHRRTWEAAKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-4-28-15(2)18(13-24-28)20-9-10-29(26-20)17-7-5-16(6-8-17)25-21-19(23(32)33-3)14-27(11-12-30)22(21)31/h5-10,13,25,30H,4,11-12,14H2,1-3H3.
What are the key properties of methyl 4-[4-[3-(1-ethyl-5-methylpyrazol-4-yl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[4-[3-(1-ethyl-5-methylpyrazol-4-yl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(1-ethyl-5-methylpyrazol-4-yl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).