[2-aminosulfanyl-5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol

C19H18F3N3OS — CID 142025380

IUPAC[2-aminosulfanyl-5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(SN)c(CO)c2)cc1C
InChIInChI=1S/C19H18F3N3OS/c1-11-3-4-13(7-12(11)2)16-9-18(19(20,21)22)24-25(16)15-5-6-17(27-23)14(8-15)10-26/h3-9,26H,10,23H2,1-2H3
InChIKeyAHTSKZXLZGBWPW-UHFFFAOYSA-N
MW393.43 g/mol
LogP4.63
Rot. Bonds4

About [2-aminosulfanyl-5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol

[2-aminosulfanyl-5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol (PubChem CID 142025380) has the molecular formula C19H18F3N3OS and a molecular weight of 393.43 g/mol. Its IUPAC name is [2-aminosulfanyl-5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-aminosulfanyl-5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol
PubChem CID142025380
Molecular FormulaC19H18F3N3OS
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Name[2-aminosulfanyl-5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(SN)c(CO)c2)cc1C
InChIInChI=1S/C19H18F3N3OS/c1-11-3-4-13(7-12(11)2)16-9-18(19(20,21)22)24-25(16)15-5-6-17(27-23)14(8-15)10-26/h3-9,26H,10,23H2,1-2H3
InChIKeyAHTSKZXLZGBWPW-UHFFFAOYSA-N
XLogP4.63
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol
CID 136639545
2-methyl-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
CID 89423560
4-[5-(4-hydroxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 135848006
[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 21090692
5-(3-ethyl-4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 18338144
[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol
CID 23394607
2-[2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]anilino]propanoic acid
CID 11562466
5-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 22086569
S-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine
CID 145117691
2-(hydroxymethyl)-4-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 11567472
1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 90721478
5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 167541244

Frequently Asked Questions

What is the IUPAC name of [2-aminosulfanyl-5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol?
The IUPAC name of [2-aminosulfanyl-5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol (CID 142025380) is [2-aminosulfanyl-5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol.
What is the SMILES notation for [2-aminosulfanyl-5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol?
The canonical SMILES for [2-aminosulfanyl-5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(SN)c(CO)c2)cc1C.
What is the InChIKey of [2-aminosulfanyl-5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol?
The InChIKey is AHTSKZXLZGBWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3OS/c1-11-3-4-13(7-12(11)2)16-9-18(19(20,21)22)24-25(16)15-5-6-17(27-23)14(8-15)10-26/h3-9,26H,10,23H2,1-2H3.
What are the key properties of [2-aminosulfanyl-5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol?
[2-aminosulfanyl-5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol has a molecular weight of 393.43 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-aminosulfanyl-5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol is sourced from PubChem (CID 142025380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).