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

C20H18ClF3N4S — CID 19677064

IUPAC1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N4S/c1-12-18(13(2)28(27-12)11-14-6-8-16(21)9-7-14)26-19(29)25-17-5-3-4-15(10-17)20(22,23)24/h3-10H,11H2,1-2H3,(H2,25,26,29)
InChIKeyDBHPTNRARNYHGD-UHFFFAOYSA-N
MW438.91 g/mol
LogP6.03
Rot. Bonds4

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

1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 19677064) has the molecular formula C20H18ClF3N4S and a molecular weight of 438.91 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID19677064
Molecular FormulaC20H18ClF3N4S
Molecular Weight438.91 g/mol
Exact Mass438.09
IUPAC Name1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N4S/c1-12-18(13(2)28(27-12)11-14-6-8-16(21)9-7-14)26-19(29)25-17-5-3-4-15(10-17)20(22,23)24/h3-10H,11H2,1-2H3,(H2,25,26,29)
InChIKeyDBHPTNRARNYHGD-UHFFFAOYSA-N
XLogP6.03
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.91
LogP ≤ 56.03
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-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17379489
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea
CID 19677020
1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19344444
1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 17183398
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677119
1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-methylthiourea
CID 19344472
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19677021
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)thiourea
CID 19342550
1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344464
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19677088
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 19677036
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19676751

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 19677064) is 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea is Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is DBHPTNRARNYHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4S/c1-12-18(13(2)28(27-12)11-14-6-8-16(21)9-7-14)26-19(29)25-17-5-3-4-15(10-17)20(22,23)24/h3-10H,11H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 438.91 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19677064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).