1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C17H12F6N4OS — CID 2820493

IUPAC1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C17H12F6N4OS/c1-27-11(8-13(26-27)17(21,22)23)12-5-6-14(29-12)25-15(28)24-10-4-2-3-9(7-10)16(18,19)20/h2-8H,1H3,(H2,24,25,28)
InChIKeyHGMSIFPMRNSKFF-UHFFFAOYSA-N
MW434.37 g/mol
LogP5.83
Rot. Bonds3

About 1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2820493) has the molecular formula C17H12F6N4OS and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2820493
Molecular FormulaC17H12F6N4OS
Molecular Weight434.37 g/mol
Exact Mass434.06
IUPAC Name1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C17H12F6N4OS/c1-27-11(8-13(26-27)17(21,22)23)12-5-6-14(29-12)25-15(28)24-10-4-2-3-9(7-10)16(18,19)20/h2-8H,1H3,(H2,24,25,28)
InChIKeyHGMSIFPMRNSKFF-UHFFFAOYSA-N
XLogP5.83
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]benzamide
CID 56847745
2,6-difluoro-N-[5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]benzamide
CID 56847746
1-(2-Methyl-5-phenylpyrazol-3-yl)-3-thiophen-2-ylurea
CID 2815277
1-[(4-Cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 2819179
1-((1-methyl-5-(thiophen-2-yl)-1H-pyrazol-3-yl)methyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 71797441
1-((1-cyclopentyl-5-(thiophen-2-yl)-1H-pyrazol-3-yl)methyl)-3-(2-(trifluoromethyl)phenyl)urea
CID 71797482
1-(2-(5-cyclopropyl-3-(thiophen-3-yl)-1H-pyrazol-1-yl)ethyl)-3-(2,6-difluorophenyl)urea
CID 86266316
1-(2,6-difluorophenyl)-3-(2-(3-(thiophen-3-yl)-1H-pyrazol-1-yl)ethyl)urea
CID 86266400
1-(2-(3-(thiophen-3-yl)-1H-pyrazol-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 86266405
1-((1-cyclopentyl-5-(thiophen-2-yl)-1H-pyrazol-3-yl)methyl)-3-phenethylurea
CID 71797480
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]urea
CID 2819178
1-(3,5-Dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
CID 2811557

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 2820493) is 1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HGMSIFPMRNSKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N4OS/c1-27-11(8-13(26-27)17(21,22)23)12-5-6-14(29-12)25-15(28)24-10-4-2-3-9(7-10)16(18,19)20/h2-8H,1H3,(H2,24,25,28).
What are the key properties of 1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 434.37 g/mol, XLogP of 5.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2820493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).