N-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide

C17H14F3N3O2S — CID 71214308

IUPACN-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)NO)cc2)cc1
InChIInChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)21-23(15)13-6-8-14(9-7-13)26(25)22-24/h2-10,22,24H,1H3
InChIKeySIRNNTIDZOXKQP-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.87
Rot. Bonds4

About N-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide

N-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide (PubChem CID 71214308) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is N-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide.

Molecular Properties

Compound NameN-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide
PubChem CID71214308
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC NameN-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)NO)cc2)cc1
InChIInChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)21-23(15)13-6-8-14(9-7-13)26(25)22-24/h2-10,22,24H,1H3
InChIKeySIRNNTIDZOXKQP-UHFFFAOYSA-N
XLogP3.87
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole
CID 58372565
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylacetamide
CID 10364984
[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 21090692
4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide
CID 142108640
sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
CID 173010956
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-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide
CID 10094605
methanesulfonamide;5-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 142958737
4-[1-[4-[(E)-amino(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 163477507
5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 167541244
5-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 22086569

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide?
The IUPAC name of N-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide (CID 71214308) is N-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide.
What is the SMILES notation for N-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide?
The canonical SMILES for N-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)NO)cc2)cc1.
What is the InChIKey of N-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide?
The InChIKey is SIRNNTIDZOXKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)21-23(15)13-6-8-14(9-7-13)26(25)22-24/h2-10,22,24H,1H3.
What are the key properties of N-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide?
N-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide has a molecular weight of 381.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide is sourced from PubChem (CID 71214308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).