[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 1,3-benzodioxole-5-carboxylate

C22H22N2O6S — CID 3244034

IUPAC[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 1,3-benzodioxole-5-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc3c(c2)OCO3)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22N2O6S/c1-14-19(31(26,27)16-8-6-5-7-9-16)20(24(23-14)22(2,3)4)30-21(25)15-10-11-17-18(12-15)29-13-28-17/h5-12H,13H2,1-4H3
InChIKeyPHUGAKPWNGLRSK-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.73
Rot. Bonds4

About [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 1,3-benzodioxole-5-carboxylate

[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 3244034) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID3244034
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 1,3-benzodioxole-5-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc3c(c2)OCO3)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22N2O6S/c1-14-19(31(26,27)16-8-6-5-7-9-16)20(24(23-14)22(2,3)4)30-21(25)15-10-11-17-18(12-15)29-13-28-17/h5-12H,13H2,1-4H3
InChIKeyPHUGAKPWNGLRSK-UHFFFAOYSA-N
XLogP3.73
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-Tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL 3,5-dimethoxybenzoate
CID 1522451
1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-yl 3,4-dimethoxybenzoate
CID 2153868
3-Methyl-1-phenyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL 3,4-dimethoxybenzoate
CID 2153709
1-(tert-butyl)-3-methyl-4-(phenylthio)-1H-pyrazol-5-yl 3,4-diethoxybenzoate
CID 2153766
1-tert-butyl-3-methyl-4-(phenylthio)-1H-pyrazol-5-yl 1,3-benzodioxole-5-carboxylate
CID 1316497
(5-Methyl-2-phenyl-4-phenylsulfanylpyrazol-3-yl) 3,4,5-trimethoxybenzoate
CID 2153710
3-methyl-4-[(4-methylphenyl)sulfanyl]-1-phenyl-1H-pyrazol-5-yl 3,4,5-trimethoxybenzoate
CID 2153755
[2-Tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-3-yl] 3,4-dimethoxybenzoate
CID 2153844
1-Tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-YL 2,3-dimethoxybenzoate
CID 2153867
3-methyl-1-phenyl-4-tosyl-1H-pyrazol-5-yl 2-(3,4-dimethoxyphenyl)acetate
CID 3499110
3-methyl-1-phenyl-4-(phenylsulfonyl)-1H-pyrazol-5-yl 4-methoxybenzoate
CID 2203382
1-Tert-butyl-3-methyl-4-(4-methylbenzenesulfonyl)-1H-pyrazol-5-YL 3,5-dimethoxybenzoate
CID 5216653

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 1,3-benzodioxole-5-carboxylate (CID 3244034) is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 1,3-benzodioxole-5-carboxylate is Cc1nn(C(C)(C)C)c(OC(=O)c2ccc3c(c2)OCO3)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is PHUGAKPWNGLRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-14-19(31(26,27)16-8-6-5-7-9-16)20(24(23-14)22(2,3)4)30-21(25)15-10-11-17-18(12-15)29-13-28-17/h5-12H,13H2,1-4H3.
What are the key properties of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 1,3-benzodioxole-5-carboxylate?
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 3244034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).