(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,6-difluorobenzoate

C21H20F2N2O2S — CID 1293243

IUPAC(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,6-difluorobenzoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2c(F)cccc2F)c1Sc1ccccc1
InChIInChI=1S/C21H20F2N2O2S/c1-13-18(28-14-9-6-5-7-10-14)19(25(24-13)21(2,3)4)27-20(26)17-15(22)11-8-12-16(17)23/h5-12H,1-4H3
InChIKeyCFTIQRQDSPKSFL-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.60
Rot. Bonds4

About (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,6-difluorobenzoate

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,6-difluorobenzoate (PubChem CID 1293243) has the molecular formula C21H20F2N2O2S and a molecular weight of 402.47 g/mol. Its IUPAC name is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,6-difluorobenzoate.

Molecular Properties

Compound Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,6-difluorobenzoate
PubChem CID1293243
Molecular FormulaC21H20F2N2O2S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,6-difluorobenzoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2c(F)cccc2F)c1Sc1ccccc1
InChIInChI=1S/C21H20F2N2O2S/c1-13-18(28-14-9-6-5-7-10-14)19(25(24-13)21(2,3)4)27-20(26)17-15(22)11-8-12-16(17)23/h5-12H,1-4H3
InChIKeyCFTIQRQDSPKSFL-UHFFFAOYSA-N
XLogP5.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.60
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) 2,6-difluorobenzoate?
The IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,6-difluorobenzoate (CID 1293243) is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,6-difluorobenzoate.
What is the SMILES notation for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,6-difluorobenzoate?
The canonical SMILES for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,6-difluorobenzoate is Cc1nn(C(C)(C)C)c(OC(=O)c2c(F)cccc2F)c1Sc1ccccc1.
What is the InChIKey of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,6-difluorobenzoate?
The InChIKey is CFTIQRQDSPKSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2S/c1-13-18(28-14-9-6-5-7-10-14)19(25(24-13)21(2,3)4)27-20(26)17-15(22)11-8-12-16(17)23/h5-12H,1-4H3.
What are the key properties of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,6-difluorobenzoate?
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,6-difluorobenzoate has a molecular weight of 402.47 g/mol, XLogP of 5.60, 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) 2,6-difluorobenzoate is sourced from PubChem (CID 1293243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).