methyl 4-amino-3-cyano-1-(2-methoxyphenyl)pyrazole-5-carboxylate

C13H12N4O3 — CID 162660846

IUPACmethyl 4-amino-3-cyano-1-(2-methoxyphenyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)nn1-c1ccccc1OC
InChIInChI=1S/C13H12N4O3/c1-19-10-6-4-3-5-9(10)17-12(13(18)20-2)11(15)8(7-14)16-17/h3-6H,15H2,1-2H3
InChIKeyOXLSJPCGTBIYDF-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.12
Rot. Bonds3

About methyl 4-amino-3-cyano-1-(2-methoxyphenyl)pyrazole-5-carboxylate

methyl 4-amino-3-cyano-1-(2-methoxyphenyl)pyrazole-5-carboxylate (PubChem CID 162660846) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is methyl 4-amino-3-cyano-1-(2-methoxyphenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-cyano-1-(2-methoxyphenyl)pyrazole-5-carboxylate
PubChem CID162660846
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Namemethyl 4-amino-3-cyano-1-(2-methoxyphenyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)nn1-c1ccccc1OC
InChIInChI=1S/C13H12N4O3/c1-19-10-6-4-3-5-9(10)17-12(13(18)20-2)11(15)8(7-14)16-17/h3-6H,15H2,1-2H3
InChIKeyOXLSJPCGTBIYDF-UHFFFAOYSA-N
XLogP1.12
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 4-amino-3-cyano-1-(3-phenylmethoxyphenyl)pyrazole-5-carboxylate
CID 162663804
Methyl 4-amino-3-cyano-1-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate
CID 162667342
ethyl 4-amino-5-cyano-1-phenyl-1H-pyrazole-3-carboxylate
CID 893054
Methyl 4-amino-3-cyano-1-(4-methoxyphenyl)pyrazole-5-carboxylate
CID 22566244
Methyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate
CID 134861130
Methyl 4-amino-1-(3-chlorophenyl)-3-cyanopyrazole-5-carboxylate
CID 162649622
Methyl 4-amino-3-cyano-1-(3-methoxyphenyl)pyrazole-5-carboxylate
CID 101886077
Methyl 4-amino-1-(4-chlorophenyl)-3-cyanopyrazole-5-carboxylate
CID 162646265
Methyl 4-amino-1-(3-bromophenyl)-3-cyanopyrazole-5-carboxylate
CID 162648297
Methyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate
CID 162650638
Methyl 4-amino-3-cyano-1-(4-nitrophenyl)pyrazole-5-carboxylate
CID 162661019
Methyl 4-amino-3-cyano-1-(3-nitrophenyl)pyrazole-5-carboxylate
CID 162661915

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-cyano-1-(2-methoxyphenyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 4-amino-3-cyano-1-(2-methoxyphenyl)pyrazole-5-carboxylate (CID 162660846) is methyl 4-amino-3-cyano-1-(2-methoxyphenyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-3-cyano-1-(2-methoxyphenyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-3-cyano-1-(2-methoxyphenyl)pyrazole-5-carboxylate is COC(=O)c1c(N)c(C#N)nn1-c1ccccc1OC.
What is the InChIKey of methyl 4-amino-3-cyano-1-(2-methoxyphenyl)pyrazole-5-carboxylate?
The InChIKey is OXLSJPCGTBIYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-19-10-6-4-3-5-9(10)17-12(13(18)20-2)11(15)8(7-14)16-17/h3-6H,15H2,1-2H3.
What are the key properties of methyl 4-amino-3-cyano-1-(2-methoxyphenyl)pyrazole-5-carboxylate?
methyl 4-amino-3-cyano-1-(2-methoxyphenyl)pyrazole-5-carboxylate has a molecular weight of 272.26 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-cyano-1-(2-methoxyphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 162660846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).