1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea

C22H23F3N4S — CID 19344464

IUPAC1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
SMILESCc1cccc(NC(=S)Nc2c(C)nn(Cc3cccc(C(F)(F)F)c3)c2C)c1C
InChIInChI=1S/C22H23F3N4S/c1-13-7-5-10-19(14(13)2)26-21(30)27-20-15(3)28-29(16(20)4)12-17-8-6-9-18(11-17)22(23,24)25/h5-11H,12H2,1-4H3,(H2,26,27,30)
InChIKeyQUYPNNGJZCKBPP-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.99
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea

1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea (PubChem CID 19344464) has the molecular formula C22H23F3N4S and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
PubChem CID19344464
Molecular FormulaC22H23F3N4S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
SMILESCc1cccc(NC(=S)Nc2c(C)nn(Cc3cccc(C(F)(F)F)c3)c2C)c1C
InChIInChI=1S/C22H23F3N4S/c1-13-7-5-10-19(14(13)2)26-21(30)27-20-15(3)28-29(16(20)4)12-17-8-6-9-18(11-17)22(23,24)25/h5-11H,12H2,1-4H3,(H2,26,27,30)
InChIKeyQUYPNNGJZCKBPP-UHFFFAOYSA-N
XLogP5.99
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-methylthiourea
CID 19344472
1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19344444
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea
CID 19405577
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17379489
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19677064
1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19344485
1-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methylphenyl)thiourea
CID 19343774
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)urea
CID 17183197
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343521
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343544
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
CID 19291495
1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19679212

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea (CID 19344464) is 1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea is Cc1cccc(NC(=S)Nc2c(C)nn(Cc3cccc(C(F)(F)F)c3)c2C)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea?
The InChIKey is QUYPNNGJZCKBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4S/c1-13-7-5-10-19(14(13)2)26-21(30)27-20-15(3)28-29(16(20)4)12-17-8-6-9-18(11-17)22(23,24)25/h5-11H,12H2,1-4H3,(H2,26,27,30).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea?
1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea has a molecular weight of 432.52 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19344464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).