methyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate

C21H18N6O3 — CID 168547980

IUPACmethyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc2nn(-c3ccc(OC)cc3)nc2cc1C
InChIInChI=1S/C21H18N6O3/c1-12-8-16-17(25-27(24-16)14-4-6-15(29-2)7-5-14)9-18(12)26-11-13(10-22)19(23)20(26)21(28)30-3/h4-9,11H,23H2,1-3H3
InChIKeyJSAVHNADASEFLN-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.77
Rot. Bonds4

About methyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate (PubChem CID 168547980) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate
PubChem CID168547980
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Namemethyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc2nn(-c3ccc(OC)cc3)nc2cc1C
InChIInChI=1S/C21H18N6O3/c1-12-8-16-17(25-27(24-16)14-4-6-15(29-2)7-5-14)9-18(12)26-11-13(10-22)19(23)20(26)21(28)30-3/h4-9,11H,23H2,1-3H3
InChIKeyJSAVHNADASEFLN-UHFFFAOYSA-N
XLogP2.77
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393
methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate
CID 168546300
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-4-cyano-1-(3-methoxyquinolin-8-yl)pyrrole-2-carboxylate
CID 168549161
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168550232
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-1-[2-bromo-4-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546118
methyl 3-amino-4-cyano-1-[3-(6-methoxy-2-pyridinyl)phenyl]pyrrole-2-carboxylate
CID 168547232

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate (CID 168547980) is methyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc2nn(-c3ccc(OC)cc3)nc2cc1C.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate?
The InChIKey is JSAVHNADASEFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-12-8-16-17(25-27(24-16)14-4-6-15(29-2)7-5-14)9-18(12)26-11-13(10-22)19(23)20(26)21(28)30-3/h4-9,11H,23H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate has a molecular weight of 402.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 168547980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).