1-[4-(2-cyclohexylethyl)phenyl]pyrazole;2-methylpropane-2-sulfinate

C21H31N2O2S- — CID 91400580

IUPAC1-[4-(2-cyclohexylethyl)phenyl]pyrazole;2-methylpropane-2-sulfinate
SMILESCC(C)(C)S(=O)[O-].c1cnn(-c2ccc(CCC3CCCCC3)cc2)c1
InChIInChI=1S/C17H22N2.C4H10O2S/c1-2-5-15(6-3-1)7-8-16-9-11-17(12-10-16)19-14-4-13-18-19;1-4(2,3)7(5)6/h4,9-15H,1-3,5-8H2;1-3H3,(H,5,6)/p-1
InChIKeyXIQPZOJGLJPGTN-UHFFFAOYSA-M
MW375.56 g/mol
LogP5.05
Rot. Bonds4

About 1-[4-(2-cyclohexylethyl)phenyl]pyrazole;2-methylpropane-2-sulfinate

1-[4-(2-cyclohexylethyl)phenyl]pyrazole;2-methylpropane-2-sulfinate (PubChem CID 91400580) has the molecular formula C21H31N2O2S- and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-[4-(2-cyclohexylethyl)phenyl]pyrazole;2-methylpropane-2-sulfinate.

Molecular Properties

Compound Name1-[4-(2-cyclohexylethyl)phenyl]pyrazole;2-methylpropane-2-sulfinate
PubChem CID91400580
Molecular FormulaC21H31N2O2S-
Molecular Weight375.56 g/mol
Exact Mass375.21
IUPAC Name1-[4-(2-cyclohexylethyl)phenyl]pyrazole;2-methylpropane-2-sulfinate
SMILESCC(C)(C)S(=O)[O-].c1cnn(-c2ccc(CCC3CCCCC3)cc2)c1
InChIInChI=1S/C17H22N2.C4H10O2S/c1-2-5-15(6-3-1)7-8-16-9-11-17(12-10-16)19-14-4-13-18-19;1-4(2,3)7(5)6/h4,9-15H,1-3,5-8H2;1-3H3,(H,5,6)/p-1
InChIKeyXIQPZOJGLJPGTN-UHFFFAOYSA-M
XLogP5.05
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclohexylethyl)phenyl]pyrazole;2-methylpropane-2-sulfinate?
The IUPAC name of 1-[4-(2-cyclohexylethyl)phenyl]pyrazole;2-methylpropane-2-sulfinate (CID 91400580) is 1-[4-(2-cyclohexylethyl)phenyl]pyrazole;2-methylpropane-2-sulfinate.
What is the SMILES notation for 1-[4-(2-cyclohexylethyl)phenyl]pyrazole;2-methylpropane-2-sulfinate?
The canonical SMILES for 1-[4-(2-cyclohexylethyl)phenyl]pyrazole;2-methylpropane-2-sulfinate is CC(C)(C)S(=O)[O-].c1cnn(-c2ccc(CCC3CCCCC3)cc2)c1.
What is the InChIKey of 1-[4-(2-cyclohexylethyl)phenyl]pyrazole;2-methylpropane-2-sulfinate?
The InChIKey is XIQPZOJGLJPGTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22N2.C4H10O2S/c1-2-5-15(6-3-1)7-8-16-9-11-17(12-10-16)19-14-4-13-18-19;1-4(2,3)7(5)6/h4,9-15H,1-3,5-8H2;1-3H3,(H,5,6)/p-1.
What are the key properties of 1-[4-(2-cyclohexylethyl)phenyl]pyrazole;2-methylpropane-2-sulfinate?
1-[4-(2-cyclohexylethyl)phenyl]pyrazole;2-methylpropane-2-sulfinate has a molecular weight of 375.56 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclohexylethyl)phenyl]pyrazole;2-methylpropane-2-sulfinate is sourced from PubChem (CID 91400580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).