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

C14H15F3N4O — CID 970204

IUPAC1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
SMILESCc1nn(C)c(C)c1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N4O/c1-8-12(9(2)21(3)20-8)19-13(22)18-11-6-4-5-10(7-11)14(15,16)17/h4-7H,1-3H3,(H2,18,19,22)
InChIKeyMEGOXHHJOPYFRE-UHFFFAOYSA-N
MW312.30 g/mol
LogP3.70
Rot. Bonds2

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

1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea (PubChem CID 970204) has the molecular formula C14H15F3N4O and a molecular weight of 312.30 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
PubChem CID970204
Molecular FormulaC14H15F3N4O
Molecular Weight312.30 g/mol
Exact Mass312.12
IUPAC Name1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
SMILESCc1nn(C)c(C)c1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N4O/c1-8-12(9(2)21(3)20-8)19-13(22)18-11-6-4-5-10(7-11)14(15,16)17/h4-7H,1-3H3,(H2,18,19,22)
InChIKeyMEGOXHHJOPYFRE-UHFFFAOYSA-N
XLogP3.70
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea (CID 970204) is 1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea is Cc1nn(C)c(C)c1NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The InChIKey is MEGOXHHJOPYFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O/c1-8-12(9(2)21(3)20-8)19-13(22)18-11-6-4-5-10(7-11)14(15,16)17/h4-7H,1-3H3,(H2,18,19,22).
What are the key properties of 1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea has a molecular weight of 312.30 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea is sourced from PubChem (CID 970204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).