1-[4-(4-fluorophenoxy)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea

C22H25FN4O2 — CID 33403037

IUPAC1-[4-(4-fluorophenoxy)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCCCCOc1ccc(F)cc1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C22H25FN4O2/c23-20-8-10-21(11-9-20)29-15-4-3-12-24-22(28)25-16-18-6-1-2-7-19(18)17-27-14-5-13-26-27/h1-2,5-11,13-14H,3-4,12,15-17H2,(H2,24,25,28)
InChIKeyCIDRKZBIPLUGCM-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.73
Rot. Bonds10

About 1-[4-(4-fluorophenoxy)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea

1-[4-(4-fluorophenoxy)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea (PubChem CID 33403037) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[4-(4-fluorophenoxy)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[4-(4-fluorophenoxy)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
PubChem CID33403037
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name1-[4-(4-fluorophenoxy)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCCCCOc1ccc(F)cc1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C22H25FN4O2/c23-20-8-10-21(11-9-20)29-15-4-3-12-24-22(28)25-16-18-6-1-2-7-19(18)17-27-14-5-13-26-27/h1-2,5-11,13-14H,3-4,12,15-17H2,(H2,24,25,28)
InChIKeyCIDRKZBIPLUGCM-UHFFFAOYSA-N
XLogP3.73
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.73
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-(4-fluorophenoxy)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[4-(4-fluorophenoxy)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea (CID 33403037) is 1-[4-(4-fluorophenoxy)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[4-(4-fluorophenoxy)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[4-(4-fluorophenoxy)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea is O=C(NCCCCOc1ccc(F)cc1)NCc1ccccc1Cn1cccn1.
What is the InChIKey of 1-[4-(4-fluorophenoxy)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is CIDRKZBIPLUGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c23-20-8-10-21(11-9-20)29-15-4-3-12-24-22(28)25-16-18-6-1-2-7-19(18)17-27-14-5-13-26-27/h1-2,5-11,13-14H,3-4,12,15-17H2,(H2,24,25,28).
What are the key properties of 1-[4-(4-fluorophenoxy)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
1-[4-(4-fluorophenoxy)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 396.47 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenoxy)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 33403037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).