1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

C15H17F3N4O — CID 17284087

IUPAC1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1nn(C)cc1C(C)NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N4O/c1-9(13-8-22(3)21-10(13)2)19-14(23)20-12-6-4-5-11(7-12)15(16,17)18/h4-9H,1-3H3,(H2,19,20,23)
InChIKeyMPLGODPJIORADF-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.63
Rot. Bonds3

About 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 17284087) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID17284087
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1nn(C)cc1C(C)NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N4O/c1-9(13-8-22(3)21-10(13)2)19-14(23)20-12-6-4-5-11(7-12)15(16,17)18/h4-9H,1-3H3,(H2,19,20,23)
InChIKeyMPLGODPJIORADF-UHFFFAOYSA-N
XLogP3.63
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-anilino-2-pyridinyl)-3-[1-(1,3-dimethylpyrazol-4-yl)ethyl]urea
CID 154849275
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322
1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4863091
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 27519093
(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
CID 2025588
N-[3-(trifluoromethyl)phenyl]-N'-[1-(2,4,5-trimethylphenyl)ethyl]oxamide
CID 43906797
1-[1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 2906148
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methyl-5-(trifluoromethyl)aniline
CID 66479953
1-[2-(4,5-dimethylimidazol-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121112819
(1,3-dimethylpyrazol-4-yl)-[3-(trifluoromethyl)phenyl]methanamine
CID 102803479
N'-[(1R)-1-(2,4-dimethylphenyl)ethyl]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 7201553

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 17284087) is 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1nn(C)cc1C(C)NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MPLGODPJIORADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O/c1-9(13-8-22(3)21-10(13)2)19-14(23)20-12-6-4-5-11(7-12)15(16,17)18/h4-9H,1-3H3,(H2,19,20,23).
What are the key properties of 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 326.32 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 17284087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).