3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C14H18N4O — CID 126900333

IUPAC3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESc1cnn(C2CN(Cc3noc4c3CCCC4)C2)c1
InChIInChI=1S/C14H18N4O/c1-2-5-14-12(4-1)13(16-19-14)10-17-8-11(9-17)18-7-3-6-15-18/h3,6-7,11H,1-2,4-5,8-10H2
InChIKeyWLMWPZYKHQYEQK-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.81
Rot. Bonds3

About 3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 126900333) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID126900333
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESc1cnn(C2CN(Cc3noc4c3CCCC4)C2)c1
InChIInChI=1S/C14H18N4O/c1-2-5-14-12(4-1)13(16-19-14)10-17-8-11(9-17)18-7-3-6-15-18/h3,6-7,11H,1-2,4-5,8-10H2
InChIKeyWLMWPZYKHQYEQK-UHFFFAOYSA-N
XLogP1.81
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 126900333) is 3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is c1cnn(C2CN(Cc3noc4c3CCCC4)C2)c1.
What is the InChIKey of 3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is WLMWPZYKHQYEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-2-5-14-12(4-1)13(16-19-14)10-17-8-11(9-17)18-7-3-6-15-18/h3,6-7,11H,1-2,4-5,8-10H2.
What are the key properties of 3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 258.32 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 126900333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).