1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid

C9H8N4O4S — CID 107347128

IUPAC1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid
SMILESCCc1csc(-n2cc([N+](=O)[O-])c(C(=O)O)n2)n1
InChIInChI=1S/C9H8N4O4S/c1-2-5-4-18-9(10-5)12-3-6(13(16)17)7(11-12)8(14)15/h3-4H,2H2,1H3,(H,14,15)
InChIKeyNLSJVFKLZHDUSF-UHFFFAOYSA-N
MW268.25 g/mol
LogP1.50
Rot. Bonds4

About 1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid

1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid (PubChem CID 107347128) has the molecular formula C9H8N4O4S and a molecular weight of 268.25 g/mol. Its IUPAC name is 1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid
PubChem CID107347128
Molecular FormulaC9H8N4O4S
Molecular Weight268.25 g/mol
Exact Mass268.03
IUPAC Name1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid
SMILESCCc1csc(-n2cc([N+](=O)[O-])c(C(=O)O)n2)n1
InChIInChI=1S/C9H8N4O4S/c1-2-5-4-18-9(10-5)12-3-6(13(16)17)7(11-12)8(14)15/h3-4H,2H2,1H3,(H,14,15)
InChIKeyNLSJVFKLZHDUSF-UHFFFAOYSA-N
XLogP1.50
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 51.50
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-(4-ethyl-3-oxopyrazin-2-yl)-4-nitropyrazole-3-carboxylic acid
CID 107347104
4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 66509573
1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-nitropyrazole-3-carboxylic acid
CID 107347083
4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid
CID 107347095
1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid
CID 107346975
1,4-dinitropyrazole-3-carboxylic acid
CID 19620662
1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347122
1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid
CID 107346991
1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345739
4-nitro-1-thieno[3,2-c]pyridin-4-ylpyrazole-3-carboxylic acid
CID 107346999
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345566
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid (CID 107347128) is 1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid is CCc1csc(-n2cc([N+](=O)[O-])c(C(=O)O)n2)n1.
What is the InChIKey of 1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid?
The InChIKey is NLSJVFKLZHDUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4S/c1-2-5-4-18-9(10-5)12-3-6(13(16)17)7(11-12)8(14)15/h3-4H,2H2,1H3,(H,14,15).
What are the key properties of 1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid?
1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid has a molecular weight of 268.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107347128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).