5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole

C17H14F3N3O2S — CID 58372565

IUPAC5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NS(=O)O)cc2)cc1
InChIInChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)21-23(15)14-8-6-13(7-9-14)22-26(24)25/h2-10,22H,1H3,(H,24,25)
InChIKeyUKSODFJCNKUJBR-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.42
Rot. Bonds4

About 5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole

5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole (PubChem CID 58372565) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole
PubChem CID58372565
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Name5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NS(=O)O)cc2)cc1
InChIInChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)21-23(15)14-8-6-13(7-9-14)22-26(24)25/h2-10,22H,1H3,(H,24,25)
InChIKeyUKSODFJCNKUJBR-UHFFFAOYSA-N
XLogP4.42
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole (CID 58372565) is 5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NS(=O)O)cc2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is UKSODFJCNKUJBR-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)14-8-6-13(7-9-14)22-26(24)25/h2-10,22H,1H3,(H,24,25).
What are the key properties of 5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole?
5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 381.38 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 58372565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).