1-(4-methoxybutyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea

C17H21F3N4O2 — CID 48568377

IUPAC1-(4-methoxybutyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea
SMILESCOCCCCNC(=O)NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H21F3N4O2/c1-26-11-3-2-9-21-16(25)22-12-13-4-6-14(7-5-13)24-10-8-15(23-24)17(18,19)20/h4-8,10H,2-3,9,11-12H2,1H3,(H2,21,22,25)
InChIKeyOOSNQUNNEUSEBN-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.12
Rot. Bonds8

About 1-(4-methoxybutyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea

1-(4-methoxybutyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea (PubChem CID 48568377) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-methoxybutyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea
PubChem CID48568377
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name1-(4-methoxybutyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea
SMILESCOCCCCNC(=O)NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H21F3N4O2/c1-26-11-3-2-9-21-16(25)22-12-13-4-6-14(7-5-13)24-10-8-15(23-24)17(18,19)20/h4-8,10H,2-3,9,11-12H2,1H3,(H2,21,22,25)
InChIKeyOOSNQUNNEUSEBN-UHFFFAOYSA-N
XLogP3.12
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea?
The IUPAC name of 1-(4-methoxybutyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea (CID 48568377) is 1-(4-methoxybutyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-(4-methoxybutyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea?
The canonical SMILES for 1-(4-methoxybutyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea is COCCCCNC(=O)NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-(4-methoxybutyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea?
The InChIKey is OOSNQUNNEUSEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-26-11-3-2-9-21-16(25)22-12-13-4-6-14(7-5-13)24-10-8-15(23-24)17(18,19)20/h4-8,10H,2-3,9,11-12H2,1H3,(H2,21,22,25).
What are the key properties of 1-(4-methoxybutyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea?
1-(4-methoxybutyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea has a molecular weight of 370.38 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea is sourced from PubChem (CID 48568377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).