5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-1H-pyrazole

C12H11ClN2S — CID 15176066

IUPAC5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-1H-pyrazole
SMILESCSc1cc(/C=C/c2ccc(Cl)cc2)[nH]n1
InChIInChI=1S/C12H11ClN2S/c1-16-12-8-11(14-15-12)7-4-9-2-5-10(13)6-3-9/h2-8H,1H3,(H,14,15)/b7-4+
InChIKeyRCRUFINAYPHSFK-QPJJXVBHSA-N
MW250.75 g/mol
LogP3.96
Rot. Bonds3

About 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-1H-pyrazole

5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-1H-pyrazole (PubChem CID 15176066) has the molecular formula C12H11ClN2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-1H-pyrazole.

Molecular Properties

Compound Name5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-1H-pyrazole
PubChem CID15176066
Molecular FormulaC12H11ClN2S
Molecular Weight250.75 g/mol
Exact Mass250.03
IUPAC Name5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-1H-pyrazole
SMILESCSc1cc(/C=C/c2ccc(Cl)cc2)[nH]n1
InChIInChI=1S/C12H11ClN2S/c1-16-12-8-11(14-15-12)7-4-9-2-5-10(13)6-3-9/h2-8H,1H3,(H,14,15)/b7-4+
InChIKeyRCRUFINAYPHSFK-QPJJXVBHSA-N
XLogP3.96
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-1H-pyrazole?
The IUPAC name of 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-1H-pyrazole (CID 15176066) is 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-1H-pyrazole.
What is the SMILES notation for 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-1H-pyrazole?
The canonical SMILES for 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-1H-pyrazole is CSc1cc(/C=C/c2ccc(Cl)cc2)[nH]n1.
What is the InChIKey of 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-1H-pyrazole?
The InChIKey is RCRUFINAYPHSFK-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H11ClN2S/c1-16-12-8-11(14-15-12)7-4-9-2-5-10(13)6-3-9/h2-8H,1H3,(H,14,15)/b7-4+.
What are the key properties of 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-1H-pyrazole?
5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-1H-pyrazole has a molecular weight of 250.75 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-1H-pyrazole is sourced from PubChem (CID 15176066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).