9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol

C12H20BrN3O2S — CID 105344608

IUPAC9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol
SMILESO=[N+]([O-])c1nn(CCCCCCCCCS)cc1Br
InChIInChI=1S/C12H20BrN3O2S/c13-11-10-15(14-12(11)16(17)18)8-6-4-2-1-3-5-7-9-19/h10,19H,1-9H2
InChIKeyDAFQRNGMCIWWMU-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.21
Rot. Bonds10

About 9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol

9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol (PubChem CID 105344608) has the molecular formula C12H20BrN3O2S and a molecular weight of 350.28 g/mol. Its IUPAC name is 9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol.

Molecular Properties

Compound Name9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol
PubChem CID105344608
Molecular FormulaC12H20BrN3O2S
Molecular Weight350.28 g/mol
Exact Mass349.05
IUPAC Name9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol
SMILESO=[N+]([O-])c1nn(CCCCCCCCCS)cc1Br
InChIInChI=1S/C12H20BrN3O2S/c13-11-10-15(14-12(11)16(17)18)8-6-4-2-1-3-5-7-9-19/h10,19H,1-9H2
InChIKeyDAFQRNGMCIWWMU-UHFFFAOYSA-N
XLogP4.21
TPSA60.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.21
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

4-bromo-1-(5-chloropentyl)-3-nitropyrazole
CID 61177584
4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole
CID 115517847
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine
CID 61177778
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate
CID 56806543
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine
CID 61177776
1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
CID 61175480
N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine
CID 61387851
4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine
CID 61175863
4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 61193887
3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19567951
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol?
The IUPAC name of 9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol (CID 105344608) is 9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol.
What is the SMILES notation for 9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol?
The canonical SMILES for 9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol is O=[N+]([O-])c1nn(CCCCCCCCCS)cc1Br.
What is the InChIKey of 9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol?
The InChIKey is DAFQRNGMCIWWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2S/c13-11-10-15(14-12(11)16(17)18)8-6-4-2-1-3-5-7-9-19/h10,19H,1-9H2.
What are the key properties of 9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol?
9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol has a molecular weight of 350.28 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol is sourced from PubChem (CID 105344608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).