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

C17H20ClN3O5 — CID 168563800

IUPACmethyl 4-[3-chloro-4-(propanoylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCC(=O)Nc1ccc(NC2=C(C(=O)OC)CN(CCO)C2=O)cc1Cl
InChIInChI=1S/C17H20ClN3O5/c1-3-14(23)20-13-5-4-10(8-12(13)18)19-15-11(17(25)26-2)9-21(6-7-22)16(15)24/h4-5,8,19,22H,3,6-7,9H2,1-2H3,(H,20,23)
InChIKeyMPPVZRCPKKWMLN-UHFFFAOYSA-N
MW381.82 g/mol
LogP1.36
Rot. Bonds7

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

methyl 4-[3-chloro-4-(propanoylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563800) has the molecular formula C17H20ClN3O5 and a molecular weight of 381.82 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-(propanoylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-4-(propanoylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563800
Molecular FormulaC17H20ClN3O5
Molecular Weight381.82 g/mol
Exact Mass381.11
IUPAC Namemethyl 4-[3-chloro-4-(propanoylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCC(=O)Nc1ccc(NC2=C(C(=O)OC)CN(CCO)C2=O)cc1Cl
InChIInChI=1S/C17H20ClN3O5/c1-3-14(23)20-13-5-4-10(8-12(13)18)19-15-11(17(25)26-2)9-21(6-7-22)16(15)24/h4-5,8,19,22H,3,6-7,9H2,1-2H3,(H,20,23)
InChIKeyMPPVZRCPKKWMLN-UHFFFAOYSA-N
XLogP1.36
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 1-(2-hydroxyethyl)-4-[4-methoxy-3-(propanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565501
methyl 4-(4-amino-3-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561679
methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560884
methyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561040
methyl 4-(4-chloro-3-propan-2-yloxycarbonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561068
methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562689
methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562832
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-[3-(ethoxycarbonylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565758
2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168562371

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-(propanoylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[3-chloro-4-(propanoylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168563800) is methyl 4-[3-chloro-4-(propanoylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-chloro-4-(propanoylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[3-chloro-4-(propanoylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is CCC(=O)Nc1ccc(NC2=C(C(=O)OC)CN(CCO)C2=O)cc1Cl.
What is the InChIKey of methyl 4-[3-chloro-4-(propanoylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is MPPVZRCPKKWMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O5/c1-3-14(23)20-13-5-4-10(8-12(13)18)19-15-11(17(25)26-2)9-21(6-7-22)16(15)24/h4-5,8,19,22H,3,6-7,9H2,1-2H3,(H,20,23).
What are the key properties of methyl 4-[3-chloro-4-(propanoylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[3-chloro-4-(propanoylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 381.82 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-4-(propanoylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).