3-chloro-5-(4-methylsulfinylphenyl)-1-(4-prop-1-en-2-ylphenyl)pyrazole

C19H17ClN2OS — CID 70301350

IUPAC3-chloro-5-(4-methylsulfinylphenyl)-1-(4-prop-1-en-2-ylphenyl)pyrazole
SMILESC=C(C)c1ccc(-n2nc(Cl)cc2-c2ccc(S(C)=O)cc2)cc1
InChIInChI=1S/C19H17ClN2OS/c1-13(2)14-4-8-16(9-5-14)22-18(12-19(20)21-22)15-6-10-17(11-7-15)24(3)23/h4-12H,1H2,2-3H3
InChIKeyNBSJDNYJXCWUAB-UHFFFAOYSA-N
MW356.88 g/mol
LogP4.96
Rot. Bonds4

About 3-chloro-5-(4-methylsulfinylphenyl)-1-(4-prop-1-en-2-ylphenyl)pyrazole

3-chloro-5-(4-methylsulfinylphenyl)-1-(4-prop-1-en-2-ylphenyl)pyrazole (PubChem CID 70301350) has the molecular formula C19H17ClN2OS and a molecular weight of 356.88 g/mol. Its IUPAC name is 3-chloro-5-(4-methylsulfinylphenyl)-1-(4-prop-1-en-2-ylphenyl)pyrazole.

Molecular Properties

Compound Name3-chloro-5-(4-methylsulfinylphenyl)-1-(4-prop-1-en-2-ylphenyl)pyrazole
PubChem CID70301350
Molecular FormulaC19H17ClN2OS
Molecular Weight356.88 g/mol
Exact Mass356.08
IUPAC Name3-chloro-5-(4-methylsulfinylphenyl)-1-(4-prop-1-en-2-ylphenyl)pyrazole
SMILESC=C(C)c1ccc(-n2nc(Cl)cc2-c2ccc(S(C)=O)cc2)cc1
InChIInChI=1S/C19H17ClN2OS/c1-13(2)14-4-8-16(9-5-14)22-18(12-19(20)21-22)15-6-10-17(11-7-15)24(3)23/h4-12H,1H2,2-3H3
InChIKeyNBSJDNYJXCWUAB-UHFFFAOYSA-N
XLogP4.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-methylsulfinylphenyl)-1-(4-prop-1-en-2-ylphenyl)pyrazole?
The IUPAC name of 3-chloro-5-(4-methylsulfinylphenyl)-1-(4-prop-1-en-2-ylphenyl)pyrazole (CID 70301350) is 3-chloro-5-(4-methylsulfinylphenyl)-1-(4-prop-1-en-2-ylphenyl)pyrazole.
What is the SMILES notation for 3-chloro-5-(4-methylsulfinylphenyl)-1-(4-prop-1-en-2-ylphenyl)pyrazole?
The canonical SMILES for 3-chloro-5-(4-methylsulfinylphenyl)-1-(4-prop-1-en-2-ylphenyl)pyrazole is C=C(C)c1ccc(-n2nc(Cl)cc2-c2ccc(S(C)=O)cc2)cc1.
What is the InChIKey of 3-chloro-5-(4-methylsulfinylphenyl)-1-(4-prop-1-en-2-ylphenyl)pyrazole?
The InChIKey is NBSJDNYJXCWUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2OS/c1-13(2)14-4-8-16(9-5-14)22-18(12-19(20)21-22)15-6-10-17(11-7-15)24(3)23/h4-12H,1H2,2-3H3.
What are the key properties of 3-chloro-5-(4-methylsulfinylphenyl)-1-(4-prop-1-en-2-ylphenyl)pyrazole?
3-chloro-5-(4-methylsulfinylphenyl)-1-(4-prop-1-en-2-ylphenyl)pyrazole has a molecular weight of 356.88 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-methylsulfinylphenyl)-1-(4-prop-1-en-2-ylphenyl)pyrazole is sourced from PubChem (CID 70301350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).