[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-fluorobenzoate

C21H21FN2O4S — CID 1291802

IUPAC[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-fluorobenzoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc(F)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21FN2O4S/c1-14-18(29(26,27)17-8-6-5-7-9-17)19(24(23-14)21(2,3)4)28-20(25)15-10-12-16(22)13-11-15/h5-13H,1-4H3
InChIKeyIGQBSJVJZBOMHT-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.14
Rot. Bonds4

About [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-fluorobenzoate

[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-fluorobenzoate (PubChem CID 1291802) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-fluorobenzoate
PubChem CID1291802
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-fluorobenzoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc(F)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21FN2O4S/c1-14-18(29(26,27)17-8-6-5-7-9-17)19(24(23-14)21(2,3)4)28-20(25)15-10-12-16(22)13-11-15/h5-13H,1-4H3
InChIKeyIGQBSJVJZBOMHT-UHFFFAOYSA-N
XLogP4.14
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-fluorobenzoate?
The IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-fluorobenzoate (CID 1291802) is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-fluorobenzoate.
What is the SMILES notation for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-fluorobenzoate?
The canonical SMILES for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-fluorobenzoate is Cc1nn(C(C)(C)C)c(OC(=O)c2ccc(F)cc2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-fluorobenzoate?
The InChIKey is IGQBSJVJZBOMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-14-18(29(26,27)17-8-6-5-7-9-17)19(24(23-14)21(2,3)4)28-20(25)15-10-12-16(22)13-11-15/h5-13H,1-4H3.
What are the key properties of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-fluorobenzoate?
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-fluorobenzoate has a molecular weight of 416.47 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-fluorobenzoate is sourced from PubChem (CID 1291802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).