2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol

C7H8ClN3O2S — CID 103073978

IUPAC2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C7H8ClN3O2S/c1-5(4-14)2-10-3-6(8)7(9-10)11(12)13/h3,14H,1-2,4H2
InChIKeyXVMQYWCBWZYXSV-UHFFFAOYSA-N
MW233.68 g/mol
LogP1.93
Rot. Bonds4

About 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol

2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol (PubChem CID 103073978) has the molecular formula C7H8ClN3O2S and a molecular weight of 233.68 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol
PubChem CID103073978
Molecular FormulaC7H8ClN3O2S
Molecular Weight233.68 g/mol
Exact Mass233.00
IUPAC Name2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C7H8ClN3O2S/c1-5(4-14)2-10-3-6(8)7(9-10)11(12)13/h3,14H,1-2,4H2
InChIKeyXVMQYWCBWZYXSV-UHFFFAOYSA-N
XLogP1.93
TPSA60.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.68
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-ethylprop-2-en-1-amine
CID 103072473
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine
CID 103072475
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole
CID 79173591
4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid
CID 82776010
4-chloro-1-(2-ethylbutyl)-3-nitropyrazole
CID 82930504
3-(4-chloro-3-nitropyrazol-1-yl)propan-1-amine
CID 19618117
1-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutan-2-ol
CID 114495889
3-chloro-6-[(4-chloro-3-nitropyrazol-1-yl)methyl]pyridazine
CID 104513974
2-[(4-chloropyrazol-1-yl)methyl]prop-2-ene-1-thiol
CID 103073994
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
CID 840117
4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol (CID 103073978) is 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol is C=C(CS)Cn1cc(Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol?
The InChIKey is XVMQYWCBWZYXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3O2S/c1-5(4-14)2-10-3-6(8)7(9-10)11(12)13/h3,14H,1-2,4H2.
What are the key properties of 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol?
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol has a molecular weight of 233.68 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitropyrazol-1-yl)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).