(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptane

C19H21F2N3O — CID 138485765

IUPAC(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptane
SMILESFc1cccc(F)c1-n1ncc(C2CC2)c1CO[C@@H]1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C19H21F2N3O/c20-15-2-1-3-16(21)19(15)24-17(14(9-23-24)11-4-5-11)10-25-18-7-13-6-12(18)8-22-13/h1-3,9,11-13,18,22H,4-8,10H2/t12-,13-,18+/m0/s1
InChIKeyMNCDRVTWDIWJQD-ZJNRKIDTSA-N
MW345.39 g/mol
LogP3.29
Rot. Bonds5

About (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptane

(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptane (PubChem CID 138485765) has the molecular formula C19H21F2N3O and a molecular weight of 345.39 g/mol. Its IUPAC name is (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptane
PubChem CID138485765
Molecular FormulaC19H21F2N3O
Molecular Weight345.39 g/mol
Exact Mass345.17
IUPAC Name(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptane
SMILESFc1cccc(F)c1-n1ncc(C2CC2)c1CO[C@@H]1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C19H21F2N3O/c20-15-2-1-3-16(21)19(15)24-17(14(9-23-24)11-4-5-11)10-25-18-7-13-6-12(18)8-22-13/h1-3,9,11-13,18,22H,4-8,10H2/t12-,13-,18+/m0/s1
InChIKeyMNCDRVTWDIWJQD-ZJNRKIDTSA-N
XLogP3.29
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptane (CID 138485765) is (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptane is Fc1cccc(F)c1-n1ncc(C2CC2)c1CO[C@@H]1C[C@@H]2C[C@H]1CN2.
What is the InChIKey of (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptane?
The InChIKey is MNCDRVTWDIWJQD-ZJNRKIDTSA-N. The full InChI is InChI=1S/C19H21F2N3O/c20-15-2-1-3-16(21)19(15)24-17(14(9-23-24)11-4-5-11)10-25-18-7-13-6-12(18)8-22-13/h1-3,9,11-13,18,22H,4-8,10H2/t12-,13-,18+/m0/s1.
What are the key properties of (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptane?
(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptane has a molecular weight of 345.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 138485765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).