(1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C15H14FN3O2 — CID 126506060

IUPAC(1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(O)N1C[C@@H]2C(c3ccn(-c4ccc(F)cc4)n3)[C@@H]2C1
InChIInChI=1S/C15H14FN3O2/c16-9-1-3-10(4-2-9)19-6-5-13(17-19)14-11-7-18(15(20)21)8-12(11)14/h1-6,11-12,14H,7-8H2,(H,20,21)/t11-,12+,14?
InChIKeyAXFXEDPXCMEZHT-ONXXMXGDSA-N
MW287.29 g/mol
LogP2.33
Rot. Bonds2

About (1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 126506060) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is (1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID126506060
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Name(1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(O)N1C[C@@H]2C(c3ccn(-c4ccc(F)cc4)n3)[C@@H]2C1
InChIInChI=1S/C15H14FN3O2/c16-9-1-3-10(4-2-9)19-6-5-13(17-19)14-11-7-18(15(20)21)8-12(11)14/h1-6,11-12,14H,7-8H2,(H,20,21)/t11-,12+,14?
InChIKeyAXFXEDPXCMEZHT-ONXXMXGDSA-N
XLogP2.33
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 126506060) is (1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is O=C(O)N1C[C@@H]2C(c3ccn(-c4ccc(F)cc4)n3)[C@@H]2C1.
What is the InChIKey of (1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is AXFXEDPXCMEZHT-ONXXMXGDSA-N. The full InChI is InChI=1S/C15H14FN3O2/c16-9-1-3-10(4-2-9)19-6-5-13(17-19)14-11-7-18(15(20)21)8-12(11)14/h1-6,11-12,14H,7-8H2,(H,20,21)/t11-,12+,14?.
What are the key properties of (1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 287.29 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 126506060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).