1-(3,5-dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea

C23H19F3N4OS — CID 2811557

IUPAC1-(3,5-dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESCc1cc(C)cc(NC(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)c1
InChIInChI=1S/C23H19F3N4OS/c1-14-10-15(2)12-17(11-14)28-22(31)27-16-5-7-18(8-6-16)30-19(20-4-3-9-32-20)13-21(29-30)23(24,25)26/h3-13H,1-2H3,(H2,27,28,31)
InChIKeyLSIVVXLVLRCPSU-UHFFFAOYSA-N
MW456.49 g/mol
LogP6.88
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea

1-(3,5-dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (PubChem CID 2811557) has the molecular formula C23H19F3N4OS and a molecular weight of 456.49 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
PubChem CID2811557
Molecular FormulaC23H19F3N4OS
Molecular Weight456.49 g/mol
Exact Mass456.12
IUPAC Name1-(3,5-dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESCc1cc(C)cc(NC(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)c1
InChIInChI=1S/C23H19F3N4OS/c1-14-10-15(2)12-17(11-14)28-22(31)27-16-5-7-18(8-6-16)30-19(20-4-3-9-32-20)13-21(29-30)23(24,25)26/h3-13H,1-2H3,(H2,27,28,31)
InChIKeyLSIVVXLVLRCPSU-UHFFFAOYSA-N
XLogP6.88
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (CID 2811557) is 1-(3,5-dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is Cc1cc(C)cc(NC(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The InChIKey is LSIVVXLVLRCPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4OS/c1-14-10-15(2)12-17(11-14)28-22(31)27-16-5-7-18(8-6-16)30-19(20-4-3-9-32-20)13-21(29-30)23(24,25)26/h3-13H,1-2H3,(H2,27,28,31).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
1-(3,5-dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea has a molecular weight of 456.49 g/mol, XLogP of 6.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is sourced from PubChem (CID 2811557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).