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

C19H17F3N4O — CID 2812810

IUPAC1-(3,5-dimethylphenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESCc1cc(C)cc(NC(=O)Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C19H17F3N4O/c1-12-9-13(2)11-15(10-12)24-18(27)23-14-3-5-16(6-4-14)26-8-7-17(25-26)19(20,21)22/h3-11H,1-2H3,(H2,23,24,27)
InChIKeyFHOIMCZVYXHUIL-UHFFFAOYSA-N
MW374.37 g/mol
LogP5.15
Rot. Bonds3

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

1-(3,5-dimethylphenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (PubChem CID 2812810) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
PubChem CID2812810
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name1-(3,5-dimethylphenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESCc1cc(C)cc(NC(=O)Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C19H17F3N4O/c1-12-9-13(2)11-15(10-12)24-18(27)23-14-3-5-16(6-4-14)26-8-7-17(25-26)19(20,21)22/h3-11H,1-2H3,(H2,23,24,27)
InChIKeyFHOIMCZVYXHUIL-UHFFFAOYSA-N
XLogP5.15
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.37
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (CID 2812810) is 1-(3,5-dimethylphenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is Cc1cc(C)cc(NC(=O)Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The InChIKey is FHOIMCZVYXHUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O/c1-12-9-13(2)11-15(10-12)24-18(27)23-14-3-5-16(6-4-14)26-8-7-17(25-26)19(20,21)22/h3-11H,1-2H3,(H2,23,24,27).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
1-(3,5-dimethylphenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea has a molecular weight of 374.37 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is sourced from PubChem (CID 2812810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).