3-[4-(2-fluorophenoxy)pyrazol-1-yl]azepane

C15H18FN3O — CID 117124986

IUPAC3-[4-(2-fluorophenoxy)pyrazol-1-yl]azepane
SMILESFc1ccccc1Oc1cnn(C2CCCCNC2)c1
InChIInChI=1S/C15H18FN3O/c16-14-6-1-2-7-15(14)20-13-10-18-19(11-13)12-5-3-4-8-17-9-12/h1-2,6-7,10-12,17H,3-5,8-9H2
InChIKeyIMCSUOQDORKMOW-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.13
Rot. Bonds3

About 3-[4-(2-fluorophenoxy)pyrazol-1-yl]azepane

3-[4-(2-fluorophenoxy)pyrazol-1-yl]azepane (PubChem CID 117124986) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-[4-(2-fluorophenoxy)pyrazol-1-yl]azepane.

Molecular Properties

Compound Name3-[4-(2-fluorophenoxy)pyrazol-1-yl]azepane
PubChem CID117124986
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name3-[4-(2-fluorophenoxy)pyrazol-1-yl]azepane
SMILESFc1ccccc1Oc1cnn(C2CCCCNC2)c1
InChIInChI=1S/C15H18FN3O/c16-14-6-1-2-7-15(14)20-13-10-18-19(11-13)12-5-3-4-8-17-9-12/h1-2,6-7,10-12,17H,3-5,8-9H2
InChIKeyIMCSUOQDORKMOW-UHFFFAOYSA-N
XLogP3.13
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluorophenoxy)pyrazol-1-yl]azepane?
The IUPAC name of 3-[4-(2-fluorophenoxy)pyrazol-1-yl]azepane (CID 117124986) is 3-[4-(2-fluorophenoxy)pyrazol-1-yl]azepane.
What is the SMILES notation for 3-[4-(2-fluorophenoxy)pyrazol-1-yl]azepane?
The canonical SMILES for 3-[4-(2-fluorophenoxy)pyrazol-1-yl]azepane is Fc1ccccc1Oc1cnn(C2CCCCNC2)c1.
What is the InChIKey of 3-[4-(2-fluorophenoxy)pyrazol-1-yl]azepane?
The InChIKey is IMCSUOQDORKMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c16-14-6-1-2-7-15(14)20-13-10-18-19(11-13)12-5-3-4-8-17-9-12/h1-2,6-7,10-12,17H,3-5,8-9H2.
What are the key properties of 3-[4-(2-fluorophenoxy)pyrazol-1-yl]azepane?
3-[4-(2-fluorophenoxy)pyrazol-1-yl]azepane has a molecular weight of 275.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluorophenoxy)pyrazol-1-yl]azepane is sourced from PubChem (CID 117124986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).