1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea

C24H19F3N4S — CID 1295858

IUPAC1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C24H19F3N4S/c25-24(26,27)20-13-7-8-14-21(20)29-23(32)28-15-18-16-31(19-11-5-2-6-12-19)30-22(18)17-9-3-1-4-10-17/h1-14,16H,15H2,(H2,28,29,32)
InChIKeyJWLSDOJADNOKBC-UHFFFAOYSA-N
MW452.51 g/mol
LogP6.04
Rot. Bonds5

About 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 1295858) has the molecular formula C24H19F3N4S and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID1295858
Molecular FormulaC24H19F3N4S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C24H19F3N4S/c25-24(26,27)20-13-7-8-14-21(20)29-23(32)28-15-18-16-31(19-11-5-2-6-12-19)30-22(18)17-9-3-1-4-10-17/h1-14,16H,15H2,(H2,28,29,32)
InChIKeyJWLSDOJADNOKBC-UHFFFAOYSA-N
XLogP6.04
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 56.04
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-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea
CID 17381877
1,3-diphenyl-N-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 19281225
1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325026
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-prop-2-enylthiourea
CID 19588911
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea
CID 19580710
1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325003
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19324990
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325028
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)thiourea
CID 2208456
1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 42955406
1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2391067
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide
CID 19503786

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 1295858) is 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccccc1NC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is JWLSDOJADNOKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4S/c25-24(26,27)20-13-7-8-14-21(20)29-23(32)28-15-18-16-31(19-11-5-2-6-12-19)30-22(18)17-9-3-1-4-10-17/h1-14,16H,15H2,(H2,28,29,32).
What are the key properties of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 452.51 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 1295858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).