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

C23H26N2O3S — CID 2153765

IUPAC(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1c(Sc2ccccc2)c(C)nn1C(C)(C)C
InChIInChI=1S/C23H26N2O3S/c1-6-27-19-15-11-10-14-18(19)22(26)28-21-20(29-17-12-8-7-9-13-17)16(2)24-25(21)23(3,4)5/h7-15H,6H2,1-5H3
InChIKeyOGGIZIHIGRQMTA-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.72
Rot. Bonds6

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

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxybenzoate (PubChem CID 2153765) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxybenzoate.

Molecular Properties

Compound Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxybenzoate
PubChem CID2153765
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1c(Sc2ccccc2)c(C)nn1C(C)(C)C
InChIInChI=1S/C23H26N2O3S/c1-6-27-19-15-11-10-14-18(19)22(26)28-21-20(29-17-12-8-7-9-13-17)16(2)24-25(21)23(3,4)5/h7-15H,6H2,1-5H3
InChIKeyOGGIZIHIGRQMTA-UHFFFAOYSA-N
XLogP5.72
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.72
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-ethoxybenzoate?
The IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxybenzoate (CID 2153765) is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxybenzoate.
What is the SMILES notation for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxybenzoate?
The canonical SMILES for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxybenzoate is CCOc1ccccc1C(=O)Oc1c(Sc2ccccc2)c(C)nn1C(C)(C)C.
What is the InChIKey of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxybenzoate?
The InChIKey is OGGIZIHIGRQMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-6-27-19-15-11-10-14-18(19)22(26)28-21-20(29-17-12-8-7-9-13-17)16(2)24-25(21)23(3,4)5/h7-15H,6H2,1-5H3.
What are the key properties of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxybenzoate?
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxybenzoate has a molecular weight of 410.54 g/mol, XLogP of 5.72, 6 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-ethoxybenzoate is sourced from PubChem (CID 2153765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).