methyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate

C19H13FN4O5 — CID 168548971

IUPACmethyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H13FN4O5/c1-28-19(25)18-17(22)11(9-21)10-23(18)13-6-14(24(26)27)8-16(7-13)29-15-4-2-12(20)3-5-15/h2-8,10H,22H2,1H3
InChIKeyVBGRZBYDHQKQNK-UHFFFAOYSA-N
MW396.33 g/mol
LogP3.56
Rot. Bonds5

About methyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate (PubChem CID 168548971) has the molecular formula C19H13FN4O5 and a molecular weight of 396.33 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate
PubChem CID168548971
Molecular FormulaC19H13FN4O5
Molecular Weight396.33 g/mol
Exact Mass396.09
IUPAC Namemethyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H13FN4O5/c1-28-19(25)18-17(22)11(9-21)10-23(18)13-6-14(24(26)27)8-16(7-13)29-15-4-2-12(20)3-5-15/h2-8,10H,22H2,1H3
InChIKeyVBGRZBYDHQKQNK-UHFFFAOYSA-N
XLogP3.56
TPSA133.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid
CID 168548363
methyl 3-amino-4-cyano-1-(2-fluoro-4-nitrophenyl)pyrrole-2-carboxylate
CID 168545639
methyl 3-amino-4-cyano-1-(2-fluoro-5-nitrophenyl)pyrrole-2-carboxylate
CID 168511770
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-(4-methoxy-3,5-dinitrophenyl)pyrrole-2-carboxylate
CID 168550176
methyl 3-amino-4-cyano-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrole-2-carboxylate
CID 168549999
methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate
CID 168546300
methyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547122
methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546015
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid
CID 168550048
methyl 3-amino-4-cyano-1-(2-fluoro-3-methyl-6-nitrophenyl)pyrrole-2-carboxylate
CID 168547061

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate (CID 168548971) is methyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate?
The InChIKey is VBGRZBYDHQKQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O5/c1-28-19(25)18-17(22)11(9-21)10-23(18)13-6-14(24(26)27)8-16(7-13)29-15-4-2-12(20)3-5-15/h2-8,10H,22H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate has a molecular weight of 396.33 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168548971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).