4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

C10H10N4O4S — CID 43664486

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1nn(Cc2csc(C(=O)O)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O4S/c1-5-8(14(17)18)6(2)13(12-5)3-7-4-19-9(11-7)10(15)16/h4H,3H2,1-2H3,(H,15,16)
InChIKeyVPHPHEPLBKMZKI-UHFFFAOYSA-N
MW282.28 g/mol
LogP1.61
Rot. Bonds4

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 43664486) has the molecular formula C10H10N4O4S and a molecular weight of 282.28 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID43664486
Molecular FormulaC10H10N4O4S
Molecular Weight282.28 g/mol
Exact Mass282.04
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1nn(Cc2csc(C(=O)O)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O4S/c1-5-8(14(17)18)6(2)13(12-5)3-7-4-19-9(11-7)10(15)16/h4H,3H2,1-2H3,(H,15,16)
InChIKeyVPHPHEPLBKMZKI-UHFFFAOYSA-N
XLogP1.61
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 51.61
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

4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-methyl-1,3-thiazole
CID 75437926
2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole
CID 18226999
4-[(6-nitroindazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664469
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide
CID 16962062
3-chloro-6-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyridazine
CID 104513882
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 2528589
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carbohydrazide
CID 63577579
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 24586705
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (CID 43664486) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is Cc1nn(Cc2csc(C(=O)O)n2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is VPHPHEPLBKMZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S/c1-5-8(14(17)18)6(2)13(12-5)3-7-4-19-9(11-7)10(15)16/h4H,3H2,1-2H3,(H,15,16).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 282.28 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 43664486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).