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

C18H19ClN4O4 — CID 168563188

IUPACmethyl 4-[4-[(4-chloropyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(Cn3cc(Cl)cn3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C18H19ClN4O4/c1-27-18(26)15-11-22(6-7-24)17(25)16(15)21-14-4-2-12(3-5-14)9-23-10-13(19)8-20-23/h2-5,8,10,21,24H,6-7,9,11H2,1H3
InChIKeyKMMDQZCWOAQHRD-UHFFFAOYSA-N
MW390.83 g/mol
LogP1.26
Rot. Bonds7

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

methyl 4-[4-[(4-chloropyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563188) has the molecular formula C18H19ClN4O4 and a molecular weight of 390.83 g/mol. Its IUPAC name is methyl 4-[4-[(4-chloropyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-chloropyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563188
Molecular FormulaC18H19ClN4O4
Molecular Weight390.83 g/mol
Exact Mass390.11
IUPAC Namemethyl 4-[4-[(4-chloropyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(Cn3cc(Cl)cn3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C18H19ClN4O4/c1-27-18(26)15-11-22(6-7-24)17(25)16(15)21-14-4-2-12(3-5-14)9-23-10-13(19)8-20-23/h2-5,8,10,21,24H,6-7,9,11H2,1H3
InChIKeyKMMDQZCWOAQHRD-UHFFFAOYSA-N
XLogP1.26
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 1-(2-hydroxyethyl)-4-[4-(2-methoxy-2-oxoethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564610
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 1-(2-hydroxyethyl)-4-[4-(2-hydroxyethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563550
methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561734
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 4-(4-amino-3-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561679
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563813
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
methyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565556
methyl 4-(2,5-dichloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560945

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-chloropyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[4-[(4-chloropyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168563188) is methyl 4-[4-[(4-chloropyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[4-[(4-chloropyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[4-[(4-chloropyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(Cn3cc(Cl)cn3)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[4-[(4-chloropyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is KMMDQZCWOAQHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4/c1-27-18(26)15-11-22(6-7-24)17(25)16(15)21-14-4-2-12(3-5-14)9-23-10-13(19)8-20-23/h2-5,8,10,21,24H,6-7,9,11H2,1H3.
What are the key properties of methyl 4-[4-[(4-chloropyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[4-[(4-chloropyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 390.83 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-chloropyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).