1-(4-tert-butylphenyl)sulfonyl-3-methylpyrazole

C14H18N2O2S — CID 700199

IUPAC1-(4-tert-butylphenyl)sulfonyl-3-methylpyrazole
SMILESCc1ccn(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C14H18N2O2S/c1-11-9-10-16(15-11)19(17,18)13-7-5-12(6-8-13)14(2,3)4/h5-10H,1-4H3
InChIKeyXXMXXUSAMCNMJD-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.73
Rot. Bonds2

About 1-(4-tert-butylphenyl)sulfonyl-3-methylpyrazole

1-(4-tert-butylphenyl)sulfonyl-3-methylpyrazole (PubChem CID 700199) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-3-methylpyrazole.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-3-methylpyrazole
PubChem CID700199
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-3-methylpyrazole
SMILESCc1ccn(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C14H18N2O2S/c1-11-9-10-16(15-11)19(17,18)13-7-5-12(6-8-13)14(2,3)4/h5-10H,1-4H3
InChIKeyXXMXXUSAMCNMJD-UHFFFAOYSA-N
XLogP2.73
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-3-methylpyrazole?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-3-methylpyrazole (CID 700199) is 1-(4-tert-butylphenyl)sulfonyl-3-methylpyrazole.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-3-methylpyrazole?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-3-methylpyrazole is Cc1ccn(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-3-methylpyrazole?
The InChIKey is XXMXXUSAMCNMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-11-9-10-16(15-11)19(17,18)13-7-5-12(6-8-13)14(2,3)4/h5-10H,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-3-methylpyrazole?
1-(4-tert-butylphenyl)sulfonyl-3-methylpyrazole has a molecular weight of 278.38 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-3-methylpyrazole is sourced from PubChem (CID 700199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).