1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

C14H14BrF3N4O — CID 19328827

IUPAC1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCn1ncc(Br)c1CNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14BrF3N4O/c1-2-22-12(11(15)7-20-22)8-19-13(23)21-10-5-3-4-9(6-10)14(16,17)18/h3-7H,2,8H2,1H3,(H2,19,21,23)
InChIKeyJXPYXUQNRVKFFR-UHFFFAOYSA-N
MW391.19 g/mol
LogP4.01
Rot. Bonds4

About 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 19328827) has the molecular formula C14H14BrF3N4O and a molecular weight of 391.19 g/mol. Its IUPAC name is 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID19328827
Molecular FormulaC14H14BrF3N4O
Molecular Weight391.19 g/mol
Exact Mass390.03
IUPAC Name1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCn1ncc(Br)c1CNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14BrF3N4O/c1-2-22-12(11(15)7-20-22)8-19-13(23)21-10-5-3-4-9(6-10)14(16,17)18/h3-7H,2,8H2,1H3,(H2,19,21,23)
InChIKeyJXPYXUQNRVKFFR-UHFFFAOYSA-N
XLogP4.01
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.19
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19326759
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19449749
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
(4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 114638877
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322
1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 3793083
1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19449693
1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 91966996
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 19328827) is 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is CCn1ncc(Br)c1CNC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JXPYXUQNRVKFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N4O/c1-2-22-12(11(15)7-20-22)8-19-13(23)21-10-5-3-4-9(6-10)14(16,17)18/h3-7H,2,8H2,1H3,(H2,19,21,23).
What are the key properties of 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 391.19 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 19328827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).