(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methylpropanoate

C20H20N2O2S — CID 2153701

IUPAC(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methylpropanoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)C(C)C)c1Sc1ccccc1
InChIInChI=1S/C20H20N2O2S/c1-14(2)20(23)24-19-18(25-17-12-8-5-9-13-17)15(3)21-22(19)16-10-6-4-7-11-16/h4-14H,1-3H3
InChIKeyXMTCFFSLMJETDF-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.89
Rot. Bonds5

About (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methylpropanoate

(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methylpropanoate (PubChem CID 2153701) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methylpropanoate
PubChem CID2153701
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methylpropanoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)C(C)C)c1Sc1ccccc1
InChIInChI=1S/C20H20N2O2S/c1-14(2)20(23)24-19-18(25-17-12-8-5-9-13-17)15(3)21-22(19)16-10-6-4-7-11-16/h4-14H,1-3H3
InChIKeyXMTCFFSLMJETDF-UHFFFAOYSA-N
XLogP4.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methylpropanoate?
The IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methylpropanoate (CID 2153701) is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methylpropanoate.
What is the SMILES notation for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methylpropanoate?
The canonical SMILES for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methylpropanoate is Cc1nn(-c2ccccc2)c(OC(=O)C(C)C)c1Sc1ccccc1.
What is the InChIKey of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methylpropanoate?
The InChIKey is XMTCFFSLMJETDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-14(2)20(23)24-19-18(25-17-12-8-5-9-13-17)15(3)21-22(19)16-10-6-4-7-11-16/h4-14H,1-3H3.
What are the key properties of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methylpropanoate?
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methylpropanoate has a molecular weight of 352.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methylpropanoate is sourced from PubChem (CID 2153701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).