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

C21H21ClN2O4S — CID 2203175

IUPAC[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-chlorobenzoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21ClN2O4S/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
InChIKeyOUDYQKIXKIEHQF-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.65
Rot. Bonds4

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

[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-chlorobenzoate (PubChem CID 2203175) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-chlorobenzoate
PubChem CID2203175
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-chlorobenzoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21ClN2O4S/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
InChIKeyOUDYQKIXKIEHQF-UHFFFAOYSA-N
XLogP4.65
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.65
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-chlorobenzoate?
The IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-chlorobenzoate (CID 2203175) is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-chlorobenzoate.
What is the SMILES notation for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-chlorobenzoate?
The canonical SMILES for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-chlorobenzoate is Cc1nn(C(C)(C)C)c(OC(=O)c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-chlorobenzoate?
The InChIKey is OUDYQKIXKIEHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/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-chlorobenzoate?
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-chlorobenzoate has a molecular weight of 432.93 g/mol, XLogP of 4.65, 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-chlorobenzoate is sourced from PubChem (CID 2203175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).