1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole

C7H11N3O2S — CID 118976149

IUPAC1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole
SMILESCCSCn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C7H11N3O2S/c1-3-13-5-9-6(2)4-7(8-9)10(11)12/h4H,3,5H2,1-2H3
InChIKeyZJUZDMBUJBZOEU-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.81
Rot. Bonds4

About 1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole

1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole (PubChem CID 118976149) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole.

Molecular Properties

Compound Name1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole
PubChem CID118976149
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole
SMILESCCSCn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C7H11N3O2S/c1-3-13-5-9-6(2)4-7(8-9)10(11)12/h4H,3,5H2,1-2H3
InChIKeyZJUZDMBUJBZOEU-UHFFFAOYSA-N
XLogP1.81
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.81
H-Bond Donors ≤ 50
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

1-(chloromethyl)-5-methyl-3-nitropyrazole
CID 7172341
(2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol
CID 99604140
ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926
2,6-dichloro-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyridine
CID 114253266
3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283152
ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate
CID 4773615
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine
CID 114253449
methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate
CID 112752323
1-ethyl-3-nitropyrazol-5-amine
CID 146680468
2-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283262
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212
ethyl 1-ethyl-3-nitropyrazole-5-carboxylate
CID 119056313

Frequently Asked Questions

What is the IUPAC name of 1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole?
The IUPAC name of 1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole (CID 118976149) is 1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole.
What is the SMILES notation for 1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole?
The canonical SMILES for 1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole is CCSCn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of 1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole?
The InChIKey is ZJUZDMBUJBZOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-3-13-5-9-6(2)4-7(8-9)10(11)12/h4H,3,5H2,1-2H3.
What are the key properties of 1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole?
1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole has a molecular weight of 201.25 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole is sourced from PubChem (CID 118976149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).