5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid

C12H9N5O4 — CID 82589934

IUPAC5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1-n1nc(C(=O)O)c(C#N)c1N
InChIInChI=1S/C12H9N5O4/c1-6-2-3-7(17(20)21)4-9(6)16-11(14)8(5-13)10(15-16)12(18)19/h2-4H,14H2,1H3,(H,18,19)
InChIKeyPNERBAHJXCQMNW-UHFFFAOYSA-N
MW287.24 g/mol
LogP1.24
Rot. Bonds3

About 5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid

5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid (PubChem CID 82589934) has the molecular formula C12H9N5O4 and a molecular weight of 287.24 g/mol. Its IUPAC name is 5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid
PubChem CID82589934
Molecular FormulaC12H9N5O4
Molecular Weight287.24 g/mol
Exact Mass287.07
IUPAC Name5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1-n1nc(C(=O)O)c(C#N)c1N
InChIInChI=1S/C12H9N5O4/c1-6-2-3-7(17(20)21)4-9(6)16-11(14)8(5-13)10(15-16)12(18)19/h2-4H,14H2,1H3,(H,18,19)
InChIKeyPNERBAHJXCQMNW-UHFFFAOYSA-N
XLogP1.24
TPSA148.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 82587224
5-cyano-1-(2-methylphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126199386
1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid
CID 82361785
5-amino-1-(4-bromophenyl)-4-cyanopyrazole-3-carboxylic acid
CID 13426030
propan-2-yl 5-amino-1-(2-methyl-5-nitrophenyl)triazole-4-carboxylate
CID 82197748
5-amino-4-cyano-1-methylpyrazole-3-carboxylic acid
CID 82589854
5-amino-1-[4-(carboxymethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid
CID 82589932
5-ethyl-1-(2-methyl-5-nitrophenyl)triazol-4-amine
CID 79507650
1-(2-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63951819
4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid
CID 126205077
2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid
CID 115944688
2-amino-6-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 3485199

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid (CID 82589934) is 5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid is Cc1ccc([N+](=O)[O-])cc1-n1nc(C(=O)O)c(C#N)c1N.
What is the InChIKey of 5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid?
The InChIKey is PNERBAHJXCQMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O4/c1-6-2-3-7(17(20)21)4-9(6)16-11(14)8(5-13)10(15-16)12(18)19/h2-4H,14H2,1H3,(H,18,19).
What are the key properties of 5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid?
5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid has a molecular weight of 287.24 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 82589934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).