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

C13H20ClN3O — CID 154580584

IUPAC4-chloro-1-[[1-(oxan-4-ylmethyl)azetidin-3-yl]methyl]pyrazole
SMILESClc1cnn(CC2CN(CC3CCOCC3)C2)c1
InChIInChI=1S/C13H20ClN3O/c14-13-5-15-17(10-13)9-12-7-16(8-12)6-11-1-3-18-4-2-11/h5,10-12H,1-4,6-9H2
InChIKeyPPSKHUPYJXHJHS-UHFFFAOYSA-N
MW269.78 g/mol
LogP1.89
Rot. Bonds4

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

4-chloro-1-[[1-(oxan-4-ylmethyl)azetidin-3-yl]methyl]pyrazole (PubChem CID 154580584) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 4-chloro-1-[[1-(oxan-4-ylmethyl)azetidin-3-yl]methyl]pyrazole.

Molecular Properties

Compound Name4-chloro-1-[[1-(oxan-4-ylmethyl)azetidin-3-yl]methyl]pyrazole
PubChem CID154580584
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name4-chloro-1-[[1-(oxan-4-ylmethyl)azetidin-3-yl]methyl]pyrazole
SMILESClc1cnn(CC2CN(CC3CCOCC3)C2)c1
InChIInChI=1S/C13H20ClN3O/c14-13-5-15-17(10-13)9-12-7-16(8-12)6-11-1-3-18-4-2-11/h5,10-12H,1-4,6-9H2
InChIKeyPPSKHUPYJXHJHS-UHFFFAOYSA-N
XLogP1.89
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[[1-(oxan-4-ylmethyl)azetidin-3-yl]methyl]pyrazole?
The IUPAC name of 4-chloro-1-[[1-(oxan-4-ylmethyl)azetidin-3-yl]methyl]pyrazole (CID 154580584) is 4-chloro-1-[[1-(oxan-4-ylmethyl)azetidin-3-yl]methyl]pyrazole.
What is the SMILES notation for 4-chloro-1-[[1-(oxan-4-ylmethyl)azetidin-3-yl]methyl]pyrazole?
The canonical SMILES for 4-chloro-1-[[1-(oxan-4-ylmethyl)azetidin-3-yl]methyl]pyrazole is Clc1cnn(CC2CN(CC3CCOCC3)C2)c1.
What is the InChIKey of 4-chloro-1-[[1-(oxan-4-ylmethyl)azetidin-3-yl]methyl]pyrazole?
The InChIKey is PPSKHUPYJXHJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c14-13-5-15-17(10-13)9-12-7-16(8-12)6-11-1-3-18-4-2-11/h5,10-12H,1-4,6-9H2.
What are the key properties of 4-chloro-1-[[1-(oxan-4-ylmethyl)azetidin-3-yl]methyl]pyrazole?
4-chloro-1-[[1-(oxan-4-ylmethyl)azetidin-3-yl]methyl]pyrazole has a molecular weight of 269.78 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[[1-(oxan-4-ylmethyl)azetidin-3-yl]methyl]pyrazole is sourced from PubChem (CID 154580584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).