1-[(4-methoxyphenyl)methyl]-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea

C15H17F3N4O2 — CID 71808084

IUPAC1-[(4-methoxyphenyl)methyl]-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea
SMILESCOc1ccc(CNC(=O)NCCn2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H17F3N4O2/c1-24-12-4-2-11(3-5-12)10-20-14(23)19-7-9-22-8-6-13(21-22)15(16,17)18/h2-6,8H,7,9-10H2,1H3,(H2,19,20,23)
InChIKeyLFFZEVDMKUIMRE-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.41
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea

1-[(4-methoxyphenyl)methyl]-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea (PubChem CID 71808084) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea
PubChem CID71808084
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea
SMILESCOc1ccc(CNC(=O)NCCn2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H17F3N4O2/c1-24-12-4-2-11(3-5-12)10-20-14(23)19-7-9-22-8-6-13(21-22)15(16,17)18/h2-6,8H,7,9-10H2,1H3,(H2,19,20,23)
InChIKeyLFFZEVDMKUIMRE-UHFFFAOYSA-N
XLogP2.41
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea (CID 71808084) is 1-[(4-methoxyphenyl)methyl]-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea is COc1ccc(CNC(=O)NCCn2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea?
The InChIKey is LFFZEVDMKUIMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c1-24-12-4-2-11(3-5-12)10-20-14(23)19-7-9-22-8-6-13(21-22)15(16,17)18/h2-6,8H,7,9-10H2,1H3,(H2,19,20,23).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea?
1-[(4-methoxyphenyl)methyl]-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea has a molecular weight of 342.32 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea is sourced from PubChem (CID 71808084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).