1-[2-(2-methylpyrazol-3-yl)ethyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea

C15H17F3N4O — CID 84599924

IUPAC1-[2-(2-methylpyrazol-3-yl)ethyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
SMILESCn1nccc1CCNC(=O)NCCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H17F3N4O/c1-22-11(4-7-21-22)3-6-20-15(23)19-5-2-10-8-12(16)14(18)13(17)9-10/h4,7-9H,2-3,5-6H2,1H3,(H2,19,20,23)
InChIKeyONVZCXQJJJOAQV-UHFFFAOYSA-N
MW326.32 g/mol
LogP1.92
Rot. Bonds6

About 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea

1-[2-(2-methylpyrazol-3-yl)ethyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea (PubChem CID 84599924) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(2-methylpyrazol-3-yl)ethyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
PubChem CID84599924
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name1-[2-(2-methylpyrazol-3-yl)ethyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
SMILESCn1nccc1CCNC(=O)NCCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H17F3N4O/c1-22-11(4-7-21-22)3-6-20-15(23)19-5-2-10-8-12(16)14(18)13(17)9-10/h4,7-9H,2-3,5-6H2,1H3,(H2,19,20,23)
InChIKeyONVZCXQJJJOAQV-UHFFFAOYSA-N
XLogP1.92
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The IUPAC name of 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea (CID 84599924) is 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The canonical SMILES for 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea is Cn1nccc1CCNC(=O)NCCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The InChIKey is ONVZCXQJJJOAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O/c1-22-11(4-7-21-22)3-6-20-15(23)19-5-2-10-8-12(16)14(18)13(17)9-10/h4,7-9H,2-3,5-6H2,1H3,(H2,19,20,23).
What are the key properties of 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
1-[2-(2-methylpyrazol-3-yl)ethyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea has a molecular weight of 326.32 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea is sourced from PubChem (CID 84599924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).