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

C21H22N2O2S — CID 2153702

IUPAC(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)C(C)(C)C)c1Sc1ccccc1
InChIInChI=1S/C21H22N2O2S/c1-15-18(26-17-13-9-6-10-14-17)19(25-20(24)21(2,3)4)23(22-15)16-11-7-5-8-12-16/h5-14H,1-4H3
InChIKeyFKTYXFMKPAIELC-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.28
Rot. Bonds4

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

(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate (PubChem CID 2153702) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate
PubChem CID2153702
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)C(C)(C)C)c1Sc1ccccc1
InChIInChI=1S/C21H22N2O2S/c1-15-18(26-17-13-9-6-10-14-17)19(25-20(24)21(2,3)4)23(22-15)16-11-7-5-8-12-16/h5-14H,1-4H3
InChIKeyFKTYXFMKPAIELC-UHFFFAOYSA-N
XLogP5.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.28
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) 2,2-dimethylpropanoate?
The IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate (CID 2153702) is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate is Cc1nn(-c2ccccc2)c(OC(=O)C(C)(C)C)c1Sc1ccccc1.
What is the InChIKey of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate?
The InChIKey is FKTYXFMKPAIELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-15-18(26-17-13-9-6-10-14-17)19(25-20(24)21(2,3)4)23(22-15)16-11-7-5-8-12-16/h5-14H,1-4H3.
What are the key properties of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate?
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate has a molecular weight of 366.49 g/mol, XLogP of 5.28, 4 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) 2,2-dimethylpropanoate is sourced from PubChem (CID 2153702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).