3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclobutan-1-ol

C13H13ClF2N4O — CID 167425895

IUPAC3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclobutan-1-ol
SMILESOC1CC(Nc2cc(Cl)ncc2-c2ccn(C(F)F)n2)C1
InChIInChI=1S/C13H13ClF2N4O/c14-12-5-11(18-7-3-8(21)4-7)9(6-17-12)10-1-2-20(19-10)13(15)16/h1-2,5-8,13,21H,3-4H2,(H,17,18)
InChIKeyJJMWSIBLAVJRJM-UHFFFAOYSA-N
MW314.72 g/mol
LogP2.93
Rot. Bonds4

About 3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclobutan-1-ol

3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclobutan-1-ol (PubChem CID 167425895) has the molecular formula C13H13ClF2N4O and a molecular weight of 314.72 g/mol. Its IUPAC name is 3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclobutan-1-ol
PubChem CID167425895
Molecular FormulaC13H13ClF2N4O
Molecular Weight314.72 g/mol
Exact Mass314.07
IUPAC Name3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclobutan-1-ol
SMILESOC1CC(Nc2cc(Cl)ncc2-c2ccn(C(F)F)n2)C1
InChIInChI=1S/C13H13ClF2N4O/c14-12-5-11(18-7-3-8(21)4-7)9(6-17-12)10-1-2-20(19-10)13(15)16/h1-2,5-8,13,21H,3-4H2,(H,17,18)
InChIKeyJJMWSIBLAVJRJM-UHFFFAOYSA-N
XLogP2.93
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclobutan-1-ol?
The IUPAC name of 3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclobutan-1-ol (CID 167425895) is 3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclobutan-1-ol.
What is the SMILES notation for 3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclobutan-1-ol?
The canonical SMILES for 3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclobutan-1-ol is OC1CC(Nc2cc(Cl)ncc2-c2ccn(C(F)F)n2)C1.
What is the InChIKey of 3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclobutan-1-ol?
The InChIKey is JJMWSIBLAVJRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N4O/c14-12-5-11(18-7-3-8(21)4-7)9(6-17-12)10-1-2-20(19-10)13(15)16/h1-2,5-8,13,21H,3-4H2,(H,17,18).
What are the key properties of 3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclobutan-1-ol?
3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclobutan-1-ol has a molecular weight of 314.72 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclobutan-1-ol is sourced from PubChem (CID 167425895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).