1-(1,1-dioxothiolan-3-yl)-4-nitropyrazole-3-carboxylic acid

C8H9N3O6S — CID 107345786

IUPAC1-(1,1-dioxothiolan-3-yl)-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(C2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O6S/c12-8(13)7-6(11(14)15)3-10(9-7)5-1-2-18(16,17)4-5/h3,5H,1-2,4H2,(H,12,13)
InChIKeyRHAIRSZPNIZLFY-UHFFFAOYSA-N
MW275.24 g/mol
LogP-0.15
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-4-nitropyrazole-3-carboxylic acid

1-(1,1-dioxothiolan-3-yl)-4-nitropyrazole-3-carboxylic acid (PubChem CID 107345786) has the molecular formula C8H9N3O6S and a molecular weight of 275.24 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4-nitropyrazole-3-carboxylic acid
PubChem CID107345786
Molecular FormulaC8H9N3O6S
Molecular Weight275.24 g/mol
Exact Mass275.02
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(C2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O6S/c12-8(13)7-6(11(14)15)3-10(9-7)5-1-2-18(16,17)4-5/h3,5H,1-2,4H2,(H,12,13)
InChIKeyRHAIRSZPNIZLFY-UHFFFAOYSA-N
XLogP-0.15
TPSA132.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 5-0.15
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-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid
CID 90424390
1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 24689706
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345737
1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-amine
CID 129382111
4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 66509573
(3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
CID 97049415
2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 103079385
3-(4-bromopyrazol-1-yl)thiolane 1,1-dioxide
CID 61057040
6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 81438166
1-[4-[3-(2-hydroxypropan-2-yl)-4-nitropyrazol-1-yl]cyclohexyl]ethanone
CID 170367480
3-cycloheptyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
CID 104508628

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-nitropyrazole-3-carboxylic acid (CID 107345786) is 1-(1,1-dioxothiolan-3-yl)-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4-nitropyrazole-3-carboxylic acid is O=C(O)c1nn(C2CCS(=O)(=O)C2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4-nitropyrazole-3-carboxylic acid?
The InChIKey is RHAIRSZPNIZLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O6S/c12-8(13)7-6(11(14)15)3-10(9-7)5-1-2-18(16,17)4-5/h3,5H,1-2,4H2,(H,12,13).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4-nitropyrazole-3-carboxylic acid?
1-(1,1-dioxothiolan-3-yl)-4-nitropyrazole-3-carboxylic acid has a molecular weight of 275.24 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107345786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).