1-methyl-5-phenylsulfanyl-3-prop-2-enylpyrazole

C13H14N2S — CID 135064294

IUPAC1-methyl-5-phenylsulfanyl-3-prop-2-enylpyrazole
SMILESC=CCc1cc(Sc2ccccc2)n(C)n1
InChIInChI=1S/C13H14N2S/c1-3-7-11-10-13(15(2)14-11)16-12-8-5-4-6-9-12/h3-6,8-10H,1,7H2,2H3
InChIKeyBRVZPEISVNPSST-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.30
Rot. Bonds4

About 1-methyl-5-phenylsulfanyl-3-prop-2-enylpyrazole

1-methyl-5-phenylsulfanyl-3-prop-2-enylpyrazole (PubChem CID 135064294) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 1-methyl-5-phenylsulfanyl-3-prop-2-enylpyrazole.

Molecular Properties

Compound Name1-methyl-5-phenylsulfanyl-3-prop-2-enylpyrazole
PubChem CID135064294
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name1-methyl-5-phenylsulfanyl-3-prop-2-enylpyrazole
SMILESC=CCc1cc(Sc2ccccc2)n(C)n1
InChIInChI=1S/C13H14N2S/c1-3-7-11-10-13(15(2)14-11)16-12-8-5-4-6-9-12/h3-6,8-10H,1,7H2,2H3
InChIKeyBRVZPEISVNPSST-UHFFFAOYSA-N
XLogP3.30
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromophenyl)thio]-1,3,5-trimethyl-1H-pyrazole
CID 701764
2-(1,3,5-Trimethylpyrazol-4-yl)sulfanylaniline
CID 2302355
3,5-Dimethyl-1-(1-phenylsulfanylethyl)pyrazole
CID 3838666
(NZ)-N-[1-(2,5-dimethylpyrazol-3-yl)-2-phenylsulfanylethylidene]hydroxylamine
CID 136230149
(NZ)-N-[1-(3-tert-butyl-1-methylpyrazol-5-yl)-2-phenylsulfanylethylidene]hydroxylamine
CID 136230151
(NZ)-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethylidene]hydroxylamine
CID 136230153
(NZ)-N-[2-phenylsulfanyl-1-[1-propyl-3-(trifluoromethyl)pyrazol-5-yl]ethylidene]hydroxylamine
CID 136230167
(NZ)-N-[2-phenylsulfanyl-1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]ethylidene]hydroxylamine
CID 136230168
(NZ)-N-[1-[1-butan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethylidene]hydroxylamine
CID 136230169
(NZ)-N-[1-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethylidene]hydroxylamine
CID 136230170
3,5-dimethyl-1-phenyl-4-(phenylthio)-1H-pyrazole
CID 701728
1-Methyl-5-phenylsulfanylpyrazole
CID 101490041

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-phenylsulfanyl-3-prop-2-enylpyrazole?
The IUPAC name of 1-methyl-5-phenylsulfanyl-3-prop-2-enylpyrazole (CID 135064294) is 1-methyl-5-phenylsulfanyl-3-prop-2-enylpyrazole.
What is the SMILES notation for 1-methyl-5-phenylsulfanyl-3-prop-2-enylpyrazole?
The canonical SMILES for 1-methyl-5-phenylsulfanyl-3-prop-2-enylpyrazole is C=CCc1cc(Sc2ccccc2)n(C)n1.
What is the InChIKey of 1-methyl-5-phenylsulfanyl-3-prop-2-enylpyrazole?
The InChIKey is BRVZPEISVNPSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-3-7-11-10-13(15(2)14-11)16-12-8-5-4-6-9-12/h3-6,8-10H,1,7H2,2H3.
What are the key properties of 1-methyl-5-phenylsulfanyl-3-prop-2-enylpyrazole?
1-methyl-5-phenylsulfanyl-3-prop-2-enylpyrazole has a molecular weight of 230.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenylsulfanyl-3-prop-2-enylpyrazole is sourced from PubChem (CID 135064294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).