(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate

C22H24N2O3S — CID 2153774

IUPAC(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1c(Sc2ccccc2)c(C)nn1C(C)(C)C
InChIInChI=1S/C22H24N2O3S/c1-15-19(28-16-11-7-6-8-12-16)20(24(23-15)22(2,3)4)27-21(25)17-13-9-10-14-18(17)26-5/h6-14H,1-5H3
InChIKeyJSVHAQUEBIUUSR-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.33
Rot. Bonds5

About (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate (PubChem CID 2153774) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate.

Molecular Properties

Compound Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate
PubChem CID2153774
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1c(Sc2ccccc2)c(C)nn1C(C)(C)C
InChIInChI=1S/C22H24N2O3S/c1-15-19(28-16-11-7-6-8-12-16)20(24(23-15)22(2,3)4)27-21(25)17-13-9-10-14-18(17)26-5/h6-14H,1-5H3
InChIKeyJSVHAQUEBIUUSR-UHFFFAOYSA-N
XLogP5.33
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate?
The IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate (CID 2153774) is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate.
What is the SMILES notation for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate?
The canonical SMILES for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate is COc1ccccc1C(=O)Oc1c(Sc2ccccc2)c(C)nn1C(C)(C)C.
What is the InChIKey of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate?
The InChIKey is JSVHAQUEBIUUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-15-19(28-16-11-7-6-8-12-16)20(24(23-15)22(2,3)4)27-21(25)17-13-9-10-14-18(17)26-5/h6-14H,1-5H3.
What are the key properties of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate?
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate has a molecular weight of 396.51 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate is sourced from PubChem (CID 2153774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).