2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid

C13H13N3O4S — CID 66013358

IUPAC2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1Sc1ccccc1C(=O)O
InChIInChI=1S/C13H13N3O4S/c1-3-15-12(11(16(19)20)8(2)14-15)21-10-7-5-4-6-9(10)13(17)18/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyBWBXUMRKUVHGGD-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.97
Rot. Bonds5

About 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid

2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid (PubChem CID 66013358) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid
PubChem CID66013358
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1Sc1ccccc1C(=O)O
InChIInChI=1S/C13H13N3O4S/c1-3-15-12(11(16(19)20)8(2)14-15)21-10-7-5-4-6-9(10)13(17)18/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyBWBXUMRKUVHGGD-UHFFFAOYSA-N
XLogP2.97
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid
CID 66013162
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid
CID 66113919
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 81230449
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol
CID 66136094
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylpropane-1,2-diol
CID 79682076
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol
CID 66027186
3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
CID 115542640
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid
CID 63804633
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol
CID 66013564
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid
CID 46867676
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 7015130

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid?
The IUPAC name of 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid (CID 66013358) is 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid is CCn1nc(C)c([N+](=O)[O-])c1Sc1ccccc1C(=O)O.
What is the InChIKey of 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid?
The InChIKey is BWBXUMRKUVHGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-3-15-12(11(16(19)20)8(2)14-15)21-10-7-5-4-6-9(10)13(17)18/h4-7H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid?
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid has a molecular weight of 307.33 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid is sourced from PubChem (CID 66013358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).