1-(2-but-3-enylsulfanylethyl)-4-nitropyrazole

C9H13N3O2S — CID 75386213

IUPAC1-(2-but-3-enylsulfanylethyl)-4-nitropyrazole
SMILESC=CCCSCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H13N3O2S/c1-2-3-5-15-6-4-11-8-9(7-10-11)12(13)14/h2,7-8H,1,3-6H2
InChIKeyRKOXKHZUVAFUBK-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.10
Rot. Bonds7

About 1-(2-but-3-enylsulfanylethyl)-4-nitropyrazole

1-(2-but-3-enylsulfanylethyl)-4-nitropyrazole (PubChem CID 75386213) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 1-(2-but-3-enylsulfanylethyl)-4-nitropyrazole.

Molecular Properties

Compound Name1-(2-but-3-enylsulfanylethyl)-4-nitropyrazole
PubChem CID75386213
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name1-(2-but-3-enylsulfanylethyl)-4-nitropyrazole
SMILESC=CCCSCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H13N3O2S/c1-2-3-5-15-6-4-11-8-9(7-10-11)12(13)14/h2,7-8H,1,3-6H2
InChIKeyRKOXKHZUVAFUBK-UHFFFAOYSA-N
XLogP2.10
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
2-[2-(4-nitropyrazol-1-yl)ethyl-prop-2-enylamino]ethanol
CID 111565161
1-butyl-4-nitropyrazole
CID 50999673
fluoroethane;1-(2-fluoroethyl)-4-nitropyrazole
CID 176710740
1-(4-nitropyrazol-1-yl)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol
CID 106427645
4-nitro-1-octylpyrazole
CID 50999936
1-[(4-ethenylphenyl)methyl]-4-nitropyrazole
CID 91823815
3-ethyl-1-methyl-2-[2-(4-nitropyrazol-1-yl)ethyl]-1-pent-4-enylguanidine
CID 109497906
4-nitro-1-(5-pyrazol-1-ylpentyl)pyrazole
CID 154229757
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethanamine
CID 138694115
3-methyl-5-[1-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]ethyl]-1,2,4-oxadiazole
CID 75430773

Frequently Asked Questions

What is the IUPAC name of 1-(2-but-3-enylsulfanylethyl)-4-nitropyrazole?
The IUPAC name of 1-(2-but-3-enylsulfanylethyl)-4-nitropyrazole (CID 75386213) is 1-(2-but-3-enylsulfanylethyl)-4-nitropyrazole.
What is the SMILES notation for 1-(2-but-3-enylsulfanylethyl)-4-nitropyrazole?
The canonical SMILES for 1-(2-but-3-enylsulfanylethyl)-4-nitropyrazole is C=CCCSCCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(2-but-3-enylsulfanylethyl)-4-nitropyrazole?
The InChIKey is RKOXKHZUVAFUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-2-3-5-15-6-4-11-8-9(7-10-11)12(13)14/h2,7-8H,1,3-6H2.
What are the key properties of 1-(2-but-3-enylsulfanylethyl)-4-nitropyrazole?
1-(2-but-3-enylsulfanylethyl)-4-nitropyrazole has a molecular weight of 227.29 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-3-enylsulfanylethyl)-4-nitropyrazole is sourced from PubChem (CID 75386213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).