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

C21H21FN2O2S — CID 2153773

IUPAC(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 4-fluorobenzoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc(F)cc2)c1Sc1ccccc1
InChIInChI=1S/C21H21FN2O2S/c1-14-18(27-17-8-6-5-7-9-17)19(24(23-14)21(2,3)4)26-20(25)15-10-12-16(22)13-11-15/h5-13H,1-4H3
InChIKeyWNBQUWTYQPMJJQ-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.46
Rot. Bonds4

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

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 4-fluorobenzoate (PubChem CID 2153773) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 4-fluorobenzoate.

Molecular Properties

Compound Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 4-fluorobenzoate
PubChem CID2153773
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 4-fluorobenzoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc(F)cc2)c1Sc1ccccc1
InChIInChI=1S/C21H21FN2O2S/c1-14-18(27-17-8-6-5-7-9-17)19(24(23-14)21(2,3)4)26-20(25)15-10-12-16(22)13-11-15/h5-13H,1-4H3
InChIKeyWNBQUWTYQPMJJQ-UHFFFAOYSA-N
XLogP5.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 4-fluorobenzoate?
The IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 4-fluorobenzoate (CID 2153773) is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 4-fluorobenzoate.
What is the SMILES notation for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 4-fluorobenzoate?
The canonical SMILES for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 4-fluorobenzoate is Cc1nn(C(C)(C)C)c(OC(=O)c2ccc(F)cc2)c1Sc1ccccc1.
What is the InChIKey of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 4-fluorobenzoate?
The InChIKey is WNBQUWTYQPMJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-14-18(27-17-8-6-5-7-9-17)19(24(23-14)21(2,3)4)26-20(25)15-10-12-16(22)13-11-15/h5-13H,1-4H3.
What are the key properties of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 4-fluorobenzoate?
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 4-fluorobenzoate has a molecular weight of 384.48 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 4-fluorobenzoate is sourced from PubChem (CID 2153773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).