benzene;3,4-dihydropyrazol-2-yl-(3-phenoxyazetidin-1-yl)methanone

C19H21N3O2 — CID 162385833

IUPACbenzene;3,4-dihydropyrazol-2-yl-(3-phenoxyazetidin-1-yl)methanone
SMILESO=C(N1CC(Oc2ccccc2)C1)N1CCC=N1.c1ccccc1
InChIInChI=1S/C13H15N3O2.C6H6/c17-13(16-8-4-7-14-16)15-9-12(10-15)18-11-5-2-1-3-6-11;1-2-4-6-5-3-1/h1-3,5-7,12H,4,8-10H2;1-6H
InChIKeyDMDCDIMTPFKWDK-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.25
Rot. Bonds2

About benzene;3,4-dihydropyrazol-2-yl-(3-phenoxyazetidin-1-yl)methanone

benzene;3,4-dihydropyrazol-2-yl-(3-phenoxyazetidin-1-yl)methanone (PubChem CID 162385833) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is benzene;3,4-dihydropyrazol-2-yl-(3-phenoxyazetidin-1-yl)methanone.

Molecular Properties

Compound Namebenzene;3,4-dihydropyrazol-2-yl-(3-phenoxyazetidin-1-yl)methanone
PubChem CID162385833
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Namebenzene;3,4-dihydropyrazol-2-yl-(3-phenoxyazetidin-1-yl)methanone
SMILESO=C(N1CC(Oc2ccccc2)C1)N1CCC=N1.c1ccccc1
InChIInChI=1S/C13H15N3O2.C6H6/c17-13(16-8-4-7-14-16)15-9-12(10-15)18-11-5-2-1-3-6-11;1-2-4-6-5-3-1/h1-3,5-7,12H,4,8-10H2;1-6H
InChIKeyDMDCDIMTPFKWDK-UHFFFAOYSA-N
XLogP3.25
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzene;3,4-dihydropyrazol-2-yl-(3-phenoxyazetidin-1-yl)methanone?
The IUPAC name of benzene;3,4-dihydropyrazol-2-yl-(3-phenoxyazetidin-1-yl)methanone (CID 162385833) is benzene;3,4-dihydropyrazol-2-yl-(3-phenoxyazetidin-1-yl)methanone.
What is the SMILES notation for benzene;3,4-dihydropyrazol-2-yl-(3-phenoxyazetidin-1-yl)methanone?
The canonical SMILES for benzene;3,4-dihydropyrazol-2-yl-(3-phenoxyazetidin-1-yl)methanone is O=C(N1CC(Oc2ccccc2)C1)N1CCC=N1.c1ccccc1.
What is the InChIKey of benzene;3,4-dihydropyrazol-2-yl-(3-phenoxyazetidin-1-yl)methanone?
The InChIKey is DMDCDIMTPFKWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2.C6H6/c17-13(16-8-4-7-14-16)15-9-12(10-15)18-11-5-2-1-3-6-11;1-2-4-6-5-3-1/h1-3,5-7,12H,4,8-10H2;1-6H.
What are the key properties of benzene;3,4-dihydropyrazol-2-yl-(3-phenoxyazetidin-1-yl)methanone?
benzene;3,4-dihydropyrazol-2-yl-(3-phenoxyazetidin-1-yl)methanone has a molecular weight of 323.40 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3,4-dihydropyrazol-2-yl-(3-phenoxyazetidin-1-yl)methanone is sourced from PubChem (CID 162385833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).