6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol

C13H23N3O2S — CID 82702085

IUPAC6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol
SMILESCCc1nn(CCCCCCS)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N3O2S/c1-3-11-13(16(17)18)12(4-2)15(14-11)9-7-5-6-8-10-19/h19H,3-10H2,1-2H3
InChIKeyFFURMZVIXRDAIK-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.41
Rot. Bonds9

About 6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol

6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol (PubChem CID 82702085) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol.

Molecular Properties

Compound Name6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol
PubChem CID82702085
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol
SMILESCCc1nn(CCCCCCS)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N3O2S/c1-3-11-13(16(17)18)12(4-2)15(14-11)9-7-5-6-8-10-19/h19H,3-10H2,1-2H3
InChIKeyFFURMZVIXRDAIK-UHFFFAOYSA-N
XLogP3.41
TPSA60.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine
CID 82702935
1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide
CID 174772195
1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one
CID 82702460
1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole
CID 107391393
5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole
CID 82692784
1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone
CID 82702620
4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid
CID 82702988
1-amino-3-(3,5-diethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 82702198
1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole
CID 112745302
methyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate
CID 82702110
3-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 82702155
3-ethyl-1,5-dimethyl-4-nitropyrazole
CID 89037224

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol?
The IUPAC name of 6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol (CID 82702085) is 6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol.
What is the SMILES notation for 6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol?
The canonical SMILES for 6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol is CCc1nn(CCCCCCS)c(CC)c1[N+](=O)[O-].
What is the InChIKey of 6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol?
The InChIKey is FFURMZVIXRDAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-3-11-13(16(17)18)12(4-2)15(14-11)9-7-5-6-8-10-19/h19H,3-10H2,1-2H3.
What are the key properties of 6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol?
6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol has a molecular weight of 285.41 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol is sourced from PubChem (CID 82702085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).