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

C13H13F3N4O — CID 47069634

IUPAC1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1n[nH]c(C)c1NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H13F3N4O/c1-7-11(8(2)20-19-7)18-12(21)17-10-6-4-3-5-9(10)13(14,15)16/h3-6H,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyJXBYYMLXWXJERV-UHFFFAOYSA-N
MW298.27 g/mol
LogP3.69
Rot. Bonds2

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

1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 47069634) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID47069634
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1n[nH]c(C)c1NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H13F3N4O/c1-7-11(8(2)20-19-7)18-12(21)17-10-6-4-3-5-9(10)13(14,15)16/h3-6H,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyJXBYYMLXWXJERV-UHFFFAOYSA-N
XLogP3.69
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]urea (CID 47069634) is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]urea is Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is JXBYYMLXWXJERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-7-11(8(2)20-19-7)18-12(21)17-10-6-4-3-5-9(10)13(14,15)16/h3-6H,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 298.27 g/mol, XLogP of 3.69, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 47069634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).