3-chloro-5-[1-(3,3-difluorocyclobutyl)-5-(oxan-4-yl)pyrazol-3-yl]pyridine

C17H18ClF2N3O — CID 141405174

IUPAC3-chloro-5-[1-(3,3-difluorocyclobutyl)-5-(oxan-4-yl)pyrazol-3-yl]pyridine
SMILESFC1(F)CC(n2nc(-c3cncc(Cl)c3)cc2C2CCOCC2)C1
InChIInChI=1S/C17H18ClF2N3O/c18-13-5-12(9-21-10-13)15-6-16(11-1-3-24-4-2-11)23(22-15)14-7-17(19,20)8-14/h5-6,9-11,14H,1-4,7-8H2
InChIKeySHSITJXKJRLFLV-UHFFFAOYSA-N
MW353.80 g/mol
LogP4.46
Rot. Bonds3

About 3-chloro-5-[1-(3,3-difluorocyclobutyl)-5-(oxan-4-yl)pyrazol-3-yl]pyridine

3-chloro-5-[1-(3,3-difluorocyclobutyl)-5-(oxan-4-yl)pyrazol-3-yl]pyridine (PubChem CID 141405174) has the molecular formula C17H18ClF2N3O and a molecular weight of 353.80 g/mol. Its IUPAC name is 3-chloro-5-[1-(3,3-difluorocyclobutyl)-5-(oxan-4-yl)pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name3-chloro-5-[1-(3,3-difluorocyclobutyl)-5-(oxan-4-yl)pyrazol-3-yl]pyridine
PubChem CID141405174
Molecular FormulaC17H18ClF2N3O
Molecular Weight353.80 g/mol
Exact Mass353.11
IUPAC Name3-chloro-5-[1-(3,3-difluorocyclobutyl)-5-(oxan-4-yl)pyrazol-3-yl]pyridine
SMILESFC1(F)CC(n2nc(-c3cncc(Cl)c3)cc2C2CCOCC2)C1
InChIInChI=1S/C17H18ClF2N3O/c18-13-5-12(9-21-10-13)15-6-16(11-1-3-24-4-2-11)23(22-15)14-7-17(19,20)8-14/h5-6,9-11,14H,1-4,7-8H2
InChIKeySHSITJXKJRLFLV-UHFFFAOYSA-N
XLogP4.46
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-(3,3-difluorocyclobutyl)-5-(oxan-4-yl)pyrazol-3-yl]pyridine?
The IUPAC name of 3-chloro-5-[1-(3,3-difluorocyclobutyl)-5-(oxan-4-yl)pyrazol-3-yl]pyridine (CID 141405174) is 3-chloro-5-[1-(3,3-difluorocyclobutyl)-5-(oxan-4-yl)pyrazol-3-yl]pyridine.
What is the SMILES notation for 3-chloro-5-[1-(3,3-difluorocyclobutyl)-5-(oxan-4-yl)pyrazol-3-yl]pyridine?
The canonical SMILES for 3-chloro-5-[1-(3,3-difluorocyclobutyl)-5-(oxan-4-yl)pyrazol-3-yl]pyridine is FC1(F)CC(n2nc(-c3cncc(Cl)c3)cc2C2CCOCC2)C1.
What is the InChIKey of 3-chloro-5-[1-(3,3-difluorocyclobutyl)-5-(oxan-4-yl)pyrazol-3-yl]pyridine?
The InChIKey is SHSITJXKJRLFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N3O/c18-13-5-12(9-21-10-13)15-6-16(11-1-3-24-4-2-11)23(22-15)14-7-17(19,20)8-14/h5-6,9-11,14H,1-4,7-8H2.
What are the key properties of 3-chloro-5-[1-(3,3-difluorocyclobutyl)-5-(oxan-4-yl)pyrazol-3-yl]pyridine?
3-chloro-5-[1-(3,3-difluorocyclobutyl)-5-(oxan-4-yl)pyrazol-3-yl]pyridine has a molecular weight of 353.80 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-(3,3-difluorocyclobutyl)-5-(oxan-4-yl)pyrazol-3-yl]pyridine is sourced from PubChem (CID 141405174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).