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

C12H9N5O4 — CID 162661915

IUPACmethyl 4-amino-3-cyano-1-(3-nitrophenyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H9N5O4/c1-21-12(18)11-10(14)9(6-13)15-16(11)7-3-2-4-8(5-7)17(19)20/h2-5H,14H2,1H3
InChIKeyOAUGSBUPNCHRCB-UHFFFAOYSA-N
MW287.24 g/mol
LogP1.02
Rot. Bonds3

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

methyl 4-amino-3-cyano-1-(3-nitrophenyl)pyrazole-5-carboxylate (PubChem CID 162661915) has the molecular formula C12H9N5O4 and a molecular weight of 287.24 g/mol. Its IUPAC name is methyl 4-amino-3-cyano-1-(3-nitrophenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-cyano-1-(3-nitrophenyl)pyrazole-5-carboxylate
PubChem CID162661915
Molecular FormulaC12H9N5O4
Molecular Weight287.24 g/mol
Exact Mass287.07
IUPAC Namemethyl 4-amino-3-cyano-1-(3-nitrophenyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H9N5O4/c1-21-12(18)11-10(14)9(6-13)15-16(11)7-3-2-4-8(5-7)17(19)20/h2-5H,14H2,1H3
InChIKeyOAUGSBUPNCHRCB-UHFFFAOYSA-N
XLogP1.02
TPSA137.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.02
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'}

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Related Compounds

diethyl 4-amino-1-phenyl-1H-pyrazole-3,5-dicarboxylate
CID 892357
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-1-(4-chlorophenyl)-3-cyanopyrazole-5-carboxylate
CID 162646265
Methyl 4-amino-3-cyano-1-(2-ethynylphenyl)pyrazole-5-carboxylate
CID 162646695
Methyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
CID 162648251
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-(2-nitrophenyl)pyrazole-5-carboxylate
CID 162656825
Methyl 4-amino-3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
CID 162656922

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-cyano-1-(3-nitrophenyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 4-amino-3-cyano-1-(3-nitrophenyl)pyrazole-5-carboxylate (CID 162661915) is methyl 4-amino-3-cyano-1-(3-nitrophenyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-3-cyano-1-(3-nitrophenyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-3-cyano-1-(3-nitrophenyl)pyrazole-5-carboxylate is COC(=O)c1c(N)c(C#N)nn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-amino-3-cyano-1-(3-nitrophenyl)pyrazole-5-carboxylate?
The InChIKey is OAUGSBUPNCHRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O4/c1-21-12(18)11-10(14)9(6-13)15-16(11)7-3-2-4-8(5-7)17(19)20/h2-5H,14H2,1H3.
What are the key properties of methyl 4-amino-3-cyano-1-(3-nitrophenyl)pyrazole-5-carboxylate?
methyl 4-amino-3-cyano-1-(3-nitrophenyl)pyrazole-5-carboxylate has a molecular weight of 287.24 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-cyano-1-(3-nitrophenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 162661915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).