1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile

C13H18N4O — CID 126900794

IUPAC1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2CN(CC3CCOCC3)C2)c1
InChIInChI=1S/C13H18N4O/c14-5-12-6-15-17(8-12)13-9-16(10-13)7-11-1-3-18-4-2-11/h6,8,11,13H,1-4,7,9-10H2
InChIKeyRUEGUAFISUBFTA-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.04
Rot. Bonds3

About 1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile

1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile (PubChem CID 126900794) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile
PubChem CID126900794
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2CN(CC3CCOCC3)C2)c1
InChIInChI=1S/C13H18N4O/c14-5-12-6-15-17(8-12)13-9-16(10-13)7-11-1-3-18-4-2-11/h6,8,11,13H,1-4,7,9-10H2
InChIKeyRUEGUAFISUBFTA-UHFFFAOYSA-N
XLogP1.04
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900669
1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole
CID 126900374
1-[1-(pyrimidin-2-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900704
1-cyclobutylpyrazole-4-carbonitrile
CID 105429045
1-[1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900756
1-[1-(1,2,4-oxadiazol-5-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900714
1-[1-[2-(3-oxo-1,4-oxazepan-4-yl)ethyl]azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900774
1-(thian-4-yl)pyrazole-4-carbonitrile
CID 84733123
1-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900685
1-[1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazole-4-carbonitrile
CID 126947667
1-[1-(oxan-4-ylmethyl)azetidin-3-yl]triazole
CID 121183831
1-[1-(1,2,4-oxadiazol-5-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carbonitrile
CID 126947766

Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile (CID 126900794) is 1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile is N#Cc1cnn(C2CN(CC3CCOCC3)C2)c1.
What is the InChIKey of 1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile?
The InChIKey is RUEGUAFISUBFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c14-5-12-6-15-17(8-12)13-9-16(10-13)7-11-1-3-18-4-2-11/h6,8,11,13H,1-4,7,9-10H2.
What are the key properties of 1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile?
1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 126900794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).