3-(4-pyrazol-1-ylphenyl)prop-2-ene-1-thiol

C12H12N2S — CID 169455886

IUPAC3-(4-pyrazol-1-ylphenyl)prop-2-ene-1-thiol
SMILESSCC=Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C12H12N2S/c15-10-1-3-11-4-6-12(7-5-11)14-9-2-8-13-14/h1-9,15H,10H2
InChIKeyQIVYDSMARVESSS-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.82
Rot. Bonds3

About 3-(4-pyrazol-1-ylphenyl)prop-2-ene-1-thiol

3-(4-pyrazol-1-ylphenyl)prop-2-ene-1-thiol (PubChem CID 169455886) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-(4-pyrazol-1-ylphenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(4-pyrazol-1-ylphenyl)prop-2-ene-1-thiol
PubChem CID169455886
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name3-(4-pyrazol-1-ylphenyl)prop-2-ene-1-thiol
SMILESSCC=Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C12H12N2S/c15-10-1-3-11-4-6-12(7-5-11)14-9-2-8-13-14/h1-9,15H,10H2
InChIKeyQIVYDSMARVESSS-UHFFFAOYSA-N
XLogP2.82
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-bromoprop-1-enyl)phenyl]pyrazole
CID 79322595
1-[4-(4-chlorobut-1-enyl)phenyl]pyrazole
CID 170499856
(E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid
CID 15045267
1-(4-ethenylphenyl)pyrazole
CID 59449537
1-[4-(2-nitroethenyl)phenyl]pyrazole
CID 76913032
3-(4-pyrazol-1-ylphenyl)prop-2-yne-1-thiol
CID 169487281
1-(4-bromophenyl)pyrazole
CID 10443564
1-(4-prop-2-enylphenyl)pyrazole
CID 90761128
1-[4-[(4-pyrazol-1-ylphenyl)disulfanyl]phenyl]pyrazole
CID 90924211
9H-fluoren-9-ylmethyl N-[3-(4-pyrazol-1-ylphenyl)prop-2-enyl]carbamate
CID 169470287
N-ethyl-2-methyl-3-(4-pyrazol-1-ylphenyl)prop-2-en-1-amine
CID 79340172
1-(3-deuteriophenyl)pyrazole
CID 59806816

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrazol-1-ylphenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(4-pyrazol-1-ylphenyl)prop-2-ene-1-thiol (CID 169455886) is 3-(4-pyrazol-1-ylphenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(4-pyrazol-1-ylphenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(4-pyrazol-1-ylphenyl)prop-2-ene-1-thiol is SCC=Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 3-(4-pyrazol-1-ylphenyl)prop-2-ene-1-thiol?
The InChIKey is QIVYDSMARVESSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c15-10-1-3-11-4-6-12(7-5-11)14-9-2-8-13-14/h1-9,15H,10H2.
What are the key properties of 3-(4-pyrazol-1-ylphenyl)prop-2-ene-1-thiol?
3-(4-pyrazol-1-ylphenyl)prop-2-ene-1-thiol has a molecular weight of 216.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrazol-1-ylphenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169455886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).