2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfonyl]acetate

C6H6N3O6S- — CID 7147584

IUPAC2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfonyl]acetate
SMILESCc1[nH]nc(S(=O)(=O)CC(=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O6S/c1-3-5(9(12)13)6(8-7-3)16(14,15)2-4(10)11/h2H2,1H3,(H,7,8)(H,10,11)/p-1
InChIKeyKCMHDTRAOLODSK-UHFFFAOYSA-M
MW248.20 g/mol
LogP-1.85
Rot. Bonds4

About 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfonyl]acetate

2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfonyl]acetate (PubChem CID 7147584) has the molecular formula C6H6N3O6S- and a molecular weight of 248.20 g/mol. Its IUPAC name is 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfonyl]acetate.

Molecular Properties

Compound Name2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfonyl]acetate
PubChem CID7147584
Molecular FormulaC6H6N3O6S-
Molecular Weight248.20 g/mol
Exact Mass248.00
IUPAC Name2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfonyl]acetate
SMILESCc1[nH]nc(S(=O)(=O)CC(=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O6S/c1-3-5(9(12)13)6(8-7-3)16(14,15)2-4(10)11/h2H2,1H3,(H,7,8)(H,10,11)/p-1
InChIKeyKCMHDTRAOLODSK-UHFFFAOYSA-M
XLogP-1.85
TPSA146.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 5-1.85
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

3-chloro-5-methyl-4-nitro-1H-pyrazole
CID 23256
N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 15126158
2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid
CID 67556897
2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid
CID 11885585
2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid
CID 120580798
ethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate
CID 14847074
5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide
CID 23275449
1-(azepan-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
CID 4079917
5-methyl-4-nitro-N-prop-2-enyl-1H-pyrazol-3-amine
CID 3104739
2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid
CID 119359295
5-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid
CID 54851348
4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-imine
CID 155397826

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfonyl]acetate?
The IUPAC name of 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfonyl]acetate (CID 7147584) is 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfonyl]acetate.
What is the SMILES notation for 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfonyl]acetate?
The canonical SMILES for 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfonyl]acetate is Cc1[nH]nc(S(=O)(=O)CC(=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfonyl]acetate?
The InChIKey is KCMHDTRAOLODSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7N3O6S/c1-3-5(9(12)13)6(8-7-3)16(14,15)2-4(10)11/h2H2,1H3,(H,7,8)(H,10,11)/p-1.
What are the key properties of 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfonyl]acetate?
2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfonyl]acetate has a molecular weight of 248.20 g/mol, XLogP of -1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfonyl]acetate is sourced from PubChem (CID 7147584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).