1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-fluorophenyl)thiourea

C17H11ClF4N4S — CID 21104985

IUPAC1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-fluorophenyl)thiourea
SMILESFc1cccc(NC(=S)Nc2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C17H11ClF4N4S/c18-10-4-6-13(7-5-10)26-15(17(20,21)22)14(9-23-26)25-16(27)24-12-3-1-2-11(19)8-12/h1-9H,(H2,24,25,27)
InChIKeyCCZKWEDPLALTSY-UHFFFAOYSA-N
MW414.82 g/mol
LogP5.49
Rot. Bonds3

About 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-fluorophenyl)thiourea

1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-fluorophenyl)thiourea (PubChem CID 21104985) has the molecular formula C17H11ClF4N4S and a molecular weight of 414.82 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-fluorophenyl)thiourea
PubChem CID21104985
Molecular FormulaC17H11ClF4N4S
Molecular Weight414.82 g/mol
Exact Mass414.03
IUPAC Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-fluorophenyl)thiourea
SMILESFc1cccc(NC(=S)Nc2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C17H11ClF4N4S/c18-10-4-6-13(7-5-10)26-15(17(20,21)22)14(9-23-26)25-16(27)24-12-3-1-2-11(19)8-12/h1-9H,(H2,24,25,27)
InChIKeyCCZKWEDPLALTSY-UHFFFAOYSA-N
XLogP5.49
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.82
LogP ≤ 55.49
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

N-[1-(4-chlorophenyl)-5-propyl-1H-pyrazol-4-yl]-N'-(4-fluorophenyl)urea
CID 2808016
1-[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(4-fluorophenyl)urea
CID 3546266
Cyto1A2
CID 2795600
1-[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 3460679
1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-(2,4-difluorophenyl)thiourea
CID 2209259
1-[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)urea
CID 2808015
1-(4-Chlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea
CID 2807795
1-(4-Fluorophenyl)-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]urea
CID 134120263
1-[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,4-dichlorophenyl)thiourea
CID 21104967
1-[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 21104969
1-[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea
CID 21104970
1-[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(diethylamino)ethyl]urea
CID 21104972

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-fluorophenyl)thiourea (CID 21104985) is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-fluorophenyl)thiourea is Fc1cccc(NC(=S)Nc2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-fluorophenyl)thiourea?
The InChIKey is CCZKWEDPLALTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N4S/c18-10-4-6-13(7-5-10)26-15(17(20,21)22)14(9-23-26)25-16(27)24-12-3-1-2-11(19)8-12/h1-9H,(H2,24,25,27).
What are the key properties of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-fluorophenyl)thiourea?
1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-fluorophenyl)thiourea has a molecular weight of 414.82 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 21104985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).