1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid

C12H8N4O4S — CID 107347024

IUPAC1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid
SMILESCSc1cccc(-n2cc([N+](=O)[O-])c(C(=O)O)n2)c1C#N
InChIInChI=1S/C12H8N4O4S/c1-21-10-4-2-3-8(7(10)5-13)15-6-9(16(19)20)11(14-15)12(17)18/h2-4,6H,1H3,(H,17,18)
InChIKeyTVNVCDUZZRHVSB-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.07
Rot. Bonds4

About 1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid

1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid (PubChem CID 107347024) has the molecular formula C12H8N4O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is 1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid
PubChem CID107347024
Molecular FormulaC12H8N4O4S
Molecular Weight304.29 g/mol
Exact Mass304.03
IUPAC Name1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid
SMILESCSc1cccc(-n2cc([N+](=O)[O-])c(C(=O)O)n2)c1C#N
InChIInChI=1S/C12H8N4O4S/c1-21-10-4-2-3-8(7(10)5-13)15-6-9(16(19)20)11(14-15)12(17)18/h2-4,6H,1H3,(H,17,18)
InChIKeyTVNVCDUZZRHVSB-UHFFFAOYSA-N
XLogP2.07
TPSA122.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
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-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347117
1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347122
1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid
CID 107346991
4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 66509573
5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63981948
4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid
CID 107345520
4-bromo-1-(2-nitrophenyl)pyrazole-3-carboxylic acid
CID 116818684
1-imidazo[1,2-a]pyridin-5-yl-4-nitropyrazole-3-carboxylic acid
CID 107347057
1-(4-nitro-1-phenylpyrazol-3-yl)ethanone
CID 58234886
4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid
CID 43318061
3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-1-one
CID 176706004
1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid
CID 107347128

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid (CID 107347024) is 1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid is CSc1cccc(-n2cc([N+](=O)[O-])c(C(=O)O)n2)c1C#N.
What is the InChIKey of 1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid?
The InChIKey is TVNVCDUZZRHVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4S/c1-21-10-4-2-3-8(7(10)5-13)15-6-9(16(19)20)11(14-15)12(17)18/h2-4,6H,1H3,(H,17,18).
What are the key properties of 1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid?
1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid has a molecular weight of 304.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107347024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).