methyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate

C20H15N7O2 — CID 168548667

IUPACmethyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1
InChIInChI=1S/C20H15N7O2/c1-29-20(28)17-16(22)14(9-21)11-27(17)15-6-4-12(5-7-15)18-24-19(26-25-18)13-3-2-8-23-10-13/h2-8,10-11H,22H2,1H3,(H,24,25,26)
InChIKeyXHXAYQHMKKCOIY-UHFFFAOYSA-N
MW385.39 g/mol
LogP2.56
Rot. Bonds4

About methyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate (PubChem CID 168548667) has the molecular formula C20H15N7O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate
PubChem CID168548667
Molecular FormulaC20H15N7O2
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Namemethyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1
InChIInChI=1S/C20H15N7O2/c1-29-20(28)17-16(22)14(9-21)11-27(17)15-6-4-12(5-7-15)18-24-19(26-25-18)13-3-2-8-23-10-13/h2-8,10-11H,22H2,1H3,(H,24,25,26)
InChIKeyXHXAYQHMKKCOIY-UHFFFAOYSA-N
XLogP2.56
TPSA135.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]pyrrole-2-carboxylate
CID 168546639
methyl 3-amino-4-cyano-1-[3-(1H-imidazol-5-yl)phenyl]pyrrole-2-carboxylate
CID 168546967
methyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168549528
methyl 3-amino-4-cyano-1-[4-(3-propan-2-yloxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546834
2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid
CID 168549217
methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547100
methyl 3-amino-4-cyano-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547688
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-4-cyano-1-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate (CID 168548667) is methyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate?
The InChIKey is XHXAYQHMKKCOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7O2/c1-29-20(28)17-16(22)14(9-21)11-27(17)15-6-4-12(5-7-15)18-24-19(26-25-18)13-3-2-8-23-10-13/h2-8,10-11H,22H2,1H3,(H,24,25,26).
What are the key properties of methyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate has a molecular weight of 385.39 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168548667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).