1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea

C20H19F3N4S — CID 17379489

IUPAC1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N4S/c1-13-18(14(2)27(26-13)12-15-7-4-3-5-8-15)25-19(28)24-17-10-6-9-16(11-17)20(21,22)23/h3-11H,12H2,1-2H3,(H2,24,25,28)
InChIKeyKMWAGDYGUNAGST-UHFFFAOYSA-N
MW404.46 g/mol
LogP5.38
Rot. Bonds4

About 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 17379489) has the molecular formula C20H19F3N4S and a molecular weight of 404.46 g/mol. Its IUPAC name is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID17379489
Molecular FormulaC20H19F3N4S
Molecular Weight404.46 g/mol
Exact Mass404.13
IUPAC Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N4S/c1-13-18(14(2)27(26-13)12-15-7-4-3-5-8-15)25-19(28)24-17-10-6-9-16(11-17)20(21,22)23/h3-11H,12H2,1-2H3,(H2,24,25,28)
InChIKeyKMWAGDYGUNAGST-UHFFFAOYSA-N
XLogP5.38
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 55.38
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-[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-(4-methylphenyl)thiourea
CID 19344444
1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-methylthiourea
CID 19344472
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19344248
1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344464
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343544
1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 17183398
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677119
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea
CID 19677020
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-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
CID 19679493

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 17379489) is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea is Cc1nn(Cc2ccccc2)c(C)c1NC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is KMWAGDYGUNAGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4S/c1-13-18(14(2)27(26-13)12-15-7-4-3-5-8-15)25-19(28)24-17-10-6-9-16(11-17)20(21,22)23/h3-11H,12H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 404.46 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17379489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).