2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid

C6H7N3O5S — CID 11885585

IUPAC2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid
SMILESCc1[nH]nc([S@](=O)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O5S/c1-3-5(9(12)13)6(8-7-3)15(14)2-4(10)11/h2H2,1H3,(H,7,8)(H,10,11)/t15-/m1/s1
InChIKeyIZZBZKPDICQHEE-OAHLLOKOSA-N
MW233.20 g/mol
LogP-0.18
Rot. Bonds4

About 2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid

2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid (PubChem CID 11885585) has the molecular formula C6H7N3O5S and a molecular weight of 233.20 g/mol. Its IUPAC name is 2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid.

Molecular Properties

Compound Name2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid
PubChem CID11885585
Molecular FormulaC6H7N3O5S
Molecular Weight233.20 g/mol
Exact Mass233.01
IUPAC Name2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid
SMILESCc1[nH]nc([S@](=O)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O5S/c1-3-5(9(12)13)6(8-7-3)15(14)2-4(10)11/h2H2,1H3,(H,7,8)(H,10,11)/t15-/m1/s1
InChIKeyIZZBZKPDICQHEE-OAHLLOKOSA-N
XLogP-0.18
TPSA126.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid
CID 67556897
2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid
CID 120580798
3-chloro-5-methyl-4-nitro-1H-pyrazole
CID 23256
2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfonyl]acetate
CID 7147584
N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 15126158
ethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate
CID 14847074
2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid
CID 119359295
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
N-methyl-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-N-phenylacetamide
CID 4652527
5-methyl-4-nitro-N-prop-2-enyl-1H-pyrazol-3-amine
CID 3104739
1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
CID 17253433

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid?
The IUPAC name of 2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid (CID 11885585) is 2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid.
What is the SMILES notation for 2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid?
The canonical SMILES for 2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid is Cc1[nH]nc([S@](=O)CC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid?
The InChIKey is IZZBZKPDICQHEE-OAHLLOKOSA-N. The full InChI is InChI=1S/C6H7N3O5S/c1-3-5(9(12)13)6(8-7-3)15(14)2-4(10)11/h2H2,1H3,(H,7,8)(H,10,11)/t15-/m1/s1.
What are the key properties of 2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid?
2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid has a molecular weight of 233.20 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid is sourced from PubChem (CID 11885585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).