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

C12H10N2S — CID 169487281

IUPAC3-(4-pyrazol-1-ylphenyl)prop-2-yne-1-thiol
SMILESSCC#Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C12H10N2S/c15-10-1-3-11-4-6-12(7-5-11)14-9-2-8-13-14/h2,4-9,15H,10H2
InChIKeyPDFRWVQEMSCPEX-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.15
Rot. Bonds1

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

3-(4-pyrazol-1-ylphenyl)prop-2-yne-1-thiol (PubChem CID 169487281) has the molecular formula C12H10N2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-(4-pyrazol-1-ylphenyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(4-pyrazol-1-ylphenyl)prop-2-yne-1-thiol
PubChem CID169487281
Molecular FormulaC12H10N2S
Molecular Weight214.29 g/mol
Exact Mass214.06
IUPAC Name3-(4-pyrazol-1-ylphenyl)prop-2-yne-1-thiol
SMILESSCC#Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C12H10N2S/c15-10-1-3-11-4-6-12(7-5-11)14-9-2-8-13-14/h2,4-9,15H,10H2
InChIKeyPDFRWVQEMSCPEX-UHFFFAOYSA-N
XLogP2.15
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-(4-pyrazol-1-ylphenyl)prop-2-ene-1-thiol
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3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]pyrazin-2-amine
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1-[4-[10-(4-pyrazol-1-ylphenyl)anthracen-9-yl]phenyl]pyrazole
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N-(5-methylhexan-2-yl)-4-pyrazol-1-ylaniline
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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrazol-1-ylphenyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(4-pyrazol-1-ylphenyl)prop-2-yne-1-thiol (CID 169487281) is 3-(4-pyrazol-1-ylphenyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(4-pyrazol-1-ylphenyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(4-pyrazol-1-ylphenyl)prop-2-yne-1-thiol is SCC#Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 3-(4-pyrazol-1-ylphenyl)prop-2-yne-1-thiol?
The InChIKey is PDFRWVQEMSCPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2S/c15-10-1-3-11-4-6-12(7-5-11)14-9-2-8-13-14/h2,4-9,15H,10H2.
What are the key properties of 3-(4-pyrazol-1-ylphenyl)prop-2-yne-1-thiol?
3-(4-pyrazol-1-ylphenyl)prop-2-yne-1-thiol has a molecular weight of 214.29 g/mol, XLogP of 2.15, 1 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-yne-1-thiol is sourced from PubChem (CID 169487281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).