3-(4-chloropyrazol-1-yl)-1-[3-hydroxy-3-(1H-pyrazol-5-ylmethyl)azetidin-1-yl]propan-1-one

C13H16ClN5O2 — CID 167881017

IUPAC3-(4-chloropyrazol-1-yl)-1-[3-hydroxy-3-(1H-pyrazol-5-ylmethyl)azetidin-1-yl]propan-1-one
SMILESO=C(CCn1cc(Cl)cn1)N1CC(O)(Cc2ccn[nH]2)C1
InChIInChI=1S/C13H16ClN5O2/c14-10-6-16-19(7-10)4-2-12(20)18-8-13(21,9-18)5-11-1-3-15-17-11/h1,3,6-7,21H,2,4-5,8-9H2,(H,15,17)
InChIKeyJRFPTEOGFKJXRM-UHFFFAOYSA-N
MW309.76 g/mol
LogP0.47
Rot. Bonds5

About 3-(4-chloropyrazol-1-yl)-1-[3-hydroxy-3-(1H-pyrazol-5-ylmethyl)azetidin-1-yl]propan-1-one

3-(4-chloropyrazol-1-yl)-1-[3-hydroxy-3-(1H-pyrazol-5-ylmethyl)azetidin-1-yl]propan-1-one (PubChem CID 167881017) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-1-[3-hydroxy-3-(1H-pyrazol-5-ylmethyl)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-1-[3-hydroxy-3-(1H-pyrazol-5-ylmethyl)azetidin-1-yl]propan-1-one
PubChem CID167881017
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name3-(4-chloropyrazol-1-yl)-1-[3-hydroxy-3-(1H-pyrazol-5-ylmethyl)azetidin-1-yl]propan-1-one
SMILESO=C(CCn1cc(Cl)cn1)N1CC(O)(Cc2ccn[nH]2)C1
InChIInChI=1S/C13H16ClN5O2/c14-10-6-16-19(7-10)4-2-12(20)18-8-13(21,9-18)5-11-1-3-15-17-11/h1,3,6-7,21H,2,4-5,8-9H2,(H,15,17)
InChIKeyJRFPTEOGFKJXRM-UHFFFAOYSA-N
XLogP0.47
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(4-chloropyrazol-1-yl)-1-[3-hydroxy-3-(1H-pyrazol-5-ylmethyl)azetidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[3-hydroxy-3-(1H-pyrazol-5-ylmethyl)azetidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[3-hydroxy-3-(1H-pyrazol-5-ylmethyl)azetidin-1-yl]propan-1-one (CID 167881017) is 3-(4-chloropyrazol-1-yl)-1-[3-hydroxy-3-(1H-pyrazol-5-ylmethyl)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-1-[3-hydroxy-3-(1H-pyrazol-5-ylmethyl)azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-1-[3-hydroxy-3-(1H-pyrazol-5-ylmethyl)azetidin-1-yl]propan-1-one is O=C(CCn1cc(Cl)cn1)N1CC(O)(Cc2ccn[nH]2)C1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-1-[3-hydroxy-3-(1H-pyrazol-5-ylmethyl)azetidin-1-yl]propan-1-one?
The InChIKey is JRFPTEOGFKJXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c14-10-6-16-19(7-10)4-2-12(20)18-8-13(21,9-18)5-11-1-3-15-17-11/h1,3,6-7,21H,2,4-5,8-9H2,(H,15,17).
What are the key properties of 3-(4-chloropyrazol-1-yl)-1-[3-hydroxy-3-(1H-pyrazol-5-ylmethyl)azetidin-1-yl]propan-1-one?
3-(4-chloropyrazol-1-yl)-1-[3-hydroxy-3-(1H-pyrazol-5-ylmethyl)azetidin-1-yl]propan-1-one has a molecular weight of 309.76 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-1-[3-hydroxy-3-(1H-pyrazol-5-ylmethyl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 167881017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).