4-[5-(6-methylhepta-1,3,5-trien-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinate

C18H16F3N2O2S- — CID 163859978

IUPAC4-[5-(6-methylhepta-1,3,5-trien-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinate
SMILESC=CC(=CC=C(C)C)c1cc(C(F)(F)F)nn1-c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C18H17F3N2O2S/c1-4-13(6-5-12(2)3)16-11-17(18(19,20)21)22-23(16)14-7-9-15(10-8-14)26(24)25/h4-11H,1H2,2-3H3,(H,24,25)/p-1
InChIKeyOFNDSYSPMFQPGR-UHFFFAOYSA-M
MW381.40 g/mol
LogP4.66
Rot. Bonds5

About 4-[5-(6-methylhepta-1,3,5-trien-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinate

4-[5-(6-methylhepta-1,3,5-trien-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinate (PubChem CID 163859978) has the molecular formula C18H16F3N2O2S- and a molecular weight of 381.40 g/mol. Its IUPAC name is 4-[5-(6-methylhepta-1,3,5-trien-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinate.

Molecular Properties

Compound Name4-[5-(6-methylhepta-1,3,5-trien-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinate
PubChem CID163859978
Molecular FormulaC18H16F3N2O2S-
Molecular Weight381.40 g/mol
Exact Mass381.09
IUPAC Name4-[5-(6-methylhepta-1,3,5-trien-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinate
SMILESC=CC(=CC=C(C)C)c1cc(C(F)(F)F)nn1-c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C18H17F3N2O2S/c1-4-13(6-5-12(2)3)16-11-17(18(19,20)21)22-23(16)14-7-9-15(10-8-14)26(24)25/h4-11H,1H2,2-3H3,(H,24,25)/p-1
InChIKeyOFNDSYSPMFQPGR-UHFFFAOYSA-M
XLogP4.66
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 10780621
1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 22250323
1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 166817552
sodium 4-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfinate
CID 70297444
sodium 1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-ene-1-sulfinate
CID 174479877
N-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide
CID 71214308
1-[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone
CID 162378403
3-ethyl-1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazole
CID 145352404
4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 18449039
4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide
CID 142108640
4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 19616585
5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)pyridine
CID 157464435

Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-methylhepta-1,3,5-trien-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinate?
The IUPAC name of 4-[5-(6-methylhepta-1,3,5-trien-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinate (CID 163859978) is 4-[5-(6-methylhepta-1,3,5-trien-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinate.
What is the SMILES notation for 4-[5-(6-methylhepta-1,3,5-trien-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinate?
The canonical SMILES for 4-[5-(6-methylhepta-1,3,5-trien-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinate is C=CC(=CC=C(C)C)c1cc(C(F)(F)F)nn1-c1ccc(S(=O)[O-])cc1.
What is the InChIKey of 4-[5-(6-methylhepta-1,3,5-trien-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinate?
The InChIKey is OFNDSYSPMFQPGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17F3N2O2S/c1-4-13(6-5-12(2)3)16-11-17(18(19,20)21)22-23(16)14-7-9-15(10-8-14)26(24)25/h4-11H,1H2,2-3H3,(H,24,25)/p-1.
What are the key properties of 4-[5-(6-methylhepta-1,3,5-trien-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinate?
4-[5-(6-methylhepta-1,3,5-trien-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinate has a molecular weight of 381.40 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-methylhepta-1,3,5-trien-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinate is sourced from PubChem (CID 163859978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).