trans-(1R,2R)-4-[[4-(2-chloro-3-pyridinyl)pyrazol-1-yl]methyl]-2-fluorocyclopentan-1-ol

C14H15ClFN3O — CID 154961167

IUPACtrans-(1R,2R)-4-[[4-(2-chloro-3-pyridinyl)pyrazol-1-yl]methyl]-2-fluorocyclopentan-1-ol
SMILESO[C@@H]1CC(Cn2cc(-c3cccnc3Cl)cn2)C[C@H]1F
InChIInChI=1S/C14H15ClFN3O/c15-14-11(2-1-3-17-14)10-6-18-19(8-10)7-9-4-12(16)13(20)5-9/h1-3,6,8-9,12-13,20H,4-5,7H2/t9?,12-,13-/m1/s1
InChIKeyPIJAPORNAFSMJB-VFVWQQSLSA-N
MW295.75 g/mol
LogP2.71
Rot. Bonds3

About trans-(1R,2R)-4-[[4-(2-chloro-3-pyridinyl)pyrazol-1-yl]methyl]-2-fluorocyclopentan-1-ol

trans-(1R,2R)-4-[[4-(2-chloro-3-pyridinyl)pyrazol-1-yl]methyl]-2-fluorocyclopentan-1-ol (PubChem CID 154961167) has the molecular formula C14H15ClFN3O and a molecular weight of 295.75 g/mol. Its IUPAC name is trans-(1R,2R)-4-[[4-(2-chloro-3-pyridinyl)pyrazol-1-yl]methyl]-2-fluorocyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-4-[[4-(2-chloro-3-pyridinyl)pyrazol-1-yl]methyl]-2-fluorocyclopentan-1-ol
PubChem CID154961167
Molecular FormulaC14H15ClFN3O
Molecular Weight295.75 g/mol
Exact Mass295.09
IUPAC Nametrans-(1R,2R)-4-[[4-(2-chloro-3-pyridinyl)pyrazol-1-yl]methyl]-2-fluorocyclopentan-1-ol
SMILESO[C@@H]1CC(Cn2cc(-c3cccnc3Cl)cn2)C[C@H]1F
InChIInChI=1S/C14H15ClFN3O/c15-14-11(2-1-3-17-14)10-6-18-19(8-10)7-9-4-12(16)13(20)5-9/h1-3,6,8-9,12-13,20H,4-5,7H2/t9?,12-,13-/m1/s1
InChIKeyPIJAPORNAFSMJB-VFVWQQSLSA-N
XLogP2.71
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 trans-(1R,2R)-4-[[4-(2-chloro-3-pyridinyl)pyrazol-1-yl]methyl]-2-fluorocyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-4-[[4-(2-chloro-3-pyridinyl)pyrazol-1-yl]methyl]-2-fluorocyclopentan-1-ol (CID 154961167) is trans-(1R,2R)-4-[[4-(2-chloro-3-pyridinyl)pyrazol-1-yl]methyl]-2-fluorocyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-4-[[4-(2-chloro-3-pyridinyl)pyrazol-1-yl]methyl]-2-fluorocyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-4-[[4-(2-chloro-3-pyridinyl)pyrazol-1-yl]methyl]-2-fluorocyclopentan-1-ol is O[C@@H]1CC(Cn2cc(-c3cccnc3Cl)cn2)C[C@H]1F.
What is the InChIKey of trans-(1R,2R)-4-[[4-(2-chloro-3-pyridinyl)pyrazol-1-yl]methyl]-2-fluorocyclopentan-1-ol?
The InChIKey is PIJAPORNAFSMJB-VFVWQQSLSA-N. The full InChI is InChI=1S/C14H15ClFN3O/c15-14-11(2-1-3-17-14)10-6-18-19(8-10)7-9-4-12(16)13(20)5-9/h1-3,6,8-9,12-13,20H,4-5,7H2/t9?,12-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-4-[[4-(2-chloro-3-pyridinyl)pyrazol-1-yl]methyl]-2-fluorocyclopentan-1-ol?
trans-(1R,2R)-4-[[4-(2-chloro-3-pyridinyl)pyrazol-1-yl]methyl]-2-fluorocyclopentan-1-ol has a molecular weight of 295.75 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-4-[[4-(2-chloro-3-pyridinyl)pyrazol-1-yl]methyl]-2-fluorocyclopentan-1-ol is sourced from PubChem (CID 154961167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).