methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate

C14H11ClFN3O2 — CID 168549597

IUPACmethyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(F)c(C)c1Cl
InChIInChI=1S/C14H11ClFN3O2/c1-7-9(16)3-4-10(11(7)15)19-6-8(5-17)12(18)13(19)14(20)21-2/h3-4,6H,18H2,1-2H3
InChIKeyXAAPXBBMHLDPMF-UHFFFAOYSA-N
MW307.71 g/mol
LogP2.82
Rot. Bonds2

About methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate (PubChem CID 168549597) has the molecular formula C14H11ClFN3O2 and a molecular weight of 307.71 g/mol. Its IUPAC name is methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate
PubChem CID168549597
Molecular FormulaC14H11ClFN3O2
Molecular Weight307.71 g/mol
Exact Mass307.05
IUPAC Namemethyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(F)c(C)c1Cl
InChIInChI=1S/C14H11ClFN3O2/c1-7-9(16)3-4-10(11(7)15)19-6-8(5-17)12(18)13(19)14(20)21-2/h3-4,6H,18H2,1-2H3
InChIKeyXAAPXBBMHLDPMF-UHFFFAOYSA-N
XLogP2.82
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.71
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-4-cyano-1-(4-fluoro-3-methoxycarbonyl-2-methylphenyl)pyrrole-2-carboxylate
CID 168549566
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-1-(4-chloro-2-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168511790
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-1-(5-chloro-2,3-difluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168550243
methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate
CID 168547138
methyl 3-amino-4-cyano-1-(2-fluoro-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168545847
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
methyl 3-amino-1-(5-carbamoyl-2-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546522
methyl 3-amino-1-(5-chloro-4-fluoro-2-hydroxyphenyl)-4-cyanopyrrole-2-carboxylate
CID 168547314
methyl 3-amino-4-cyano-1-(2-fluoro-4-sulfanylphenyl)pyrrole-2-carboxylate
CID 168548420
methyl 3-amino-4-cyano-1-(2-fluoro-5-methylsulfonylphenyl)pyrrole-2-carboxylate
CID 168546393

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate (CID 168549597) is methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(F)c(C)c1Cl.
What is the InChIKey of methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate?
The InChIKey is XAAPXBBMHLDPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O2/c1-7-9(16)3-4-10(11(7)15)19-6-8(5-17)12(18)13(19)14(20)21-2/h3-4,6H,18H2,1-2H3.
What are the key properties of methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate has a molecular weight of 307.71 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168549597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).