(1S,5R)-6-[[(E)-1-(4-fluoro-1-propan-2-ylpyrazol-5-yl)prop-1-enoxy]methyl]-3-azabicyclo[3.1.1]heptane

C16H24FN3O — CID 167070862

IUPAC(1S,5R)-6-[[(E)-1-(4-fluoro-1-propan-2-ylpyrazol-5-yl)prop-1-enoxy]methyl]-3-azabicyclo[3.1.1]heptane
SMILESC/C=C(/OCC1[C@@H]2CNC[C@H]1C2)c1c(F)cnn1C(C)C
InChIInChI=1S/C16H24FN3O/c1-4-15(16-14(17)8-19-20(16)10(2)3)21-9-13-11-5-12(13)7-18-6-11/h4,8,10-13,18H,5-7,9H2,1-3H3/b15-4+/t11-,12+,13?
InChIKeyQCYVJISQHQADKS-KQQKNDPPSA-N
MW293.39 g/mol
LogP2.84
Rot. Bonds5

About (1S,5R)-6-[[(E)-1-(4-fluoro-1-propan-2-ylpyrazol-5-yl)prop-1-enoxy]methyl]-3-azabicyclo[3.1.1]heptane

(1S,5R)-6-[[(E)-1-(4-fluoro-1-propan-2-ylpyrazol-5-yl)prop-1-enoxy]methyl]-3-azabicyclo[3.1.1]heptane (PubChem CID 167070862) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is (1S,5R)-6-[[(E)-1-(4-fluoro-1-propan-2-ylpyrazol-5-yl)prop-1-enoxy]methyl]-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,5R)-6-[[(E)-1-(4-fluoro-1-propan-2-ylpyrazol-5-yl)prop-1-enoxy]methyl]-3-azabicyclo[3.1.1]heptane
PubChem CID167070862
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name(1S,5R)-6-[[(E)-1-(4-fluoro-1-propan-2-ylpyrazol-5-yl)prop-1-enoxy]methyl]-3-azabicyclo[3.1.1]heptane
SMILESC/C=C(/OCC1[C@@H]2CNC[C@H]1C2)c1c(F)cnn1C(C)C
InChIInChI=1S/C16H24FN3O/c1-4-15(16-14(17)8-19-20(16)10(2)3)21-9-13-11-5-12(13)7-18-6-11/h4,8,10-13,18H,5-7,9H2,1-3H3/b15-4+/t11-,12+,13?
InChIKeyQCYVJISQHQADKS-KQQKNDPPSA-N
XLogP2.84
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid
CID 58356341
4-(3-azabicyclo[3.1.1]heptan-6-ylmethoxy)-3-fluoro-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine
CID 163301882
azetidin-3-yl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methanone
CID 114669872
(6R)-6-cyclopropyl-1-propan-2-yl-4,5,6,7-tetrahydropyrazolo[5,4-b]pyridine
CID 137067833
ethyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117219180
(6S)-6-cyclopropyl-1-propan-2-yl-4,5,6,7-tetrahydropyrazolo[5,4-b]pyridine
CID 137067834
methyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117219177
4-amino-N-cyclobutyl-1-propan-2-ylpyrazole-5-carboxamide
CID 117219054
1,5-di(propan-2-yl)pyrazol-4-amine
CID 66442434
(5-fluoro-1-propan-2-ylpyrazol-4-yl)methanamine
CID 115012224
2-(4-fluorophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114639086
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-piperidin-3-ylpropan-1-one
CID 114668828

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[[(E)-1-(4-fluoro-1-propan-2-ylpyrazol-5-yl)prop-1-enoxy]methyl]-3-azabicyclo[3.1.1]heptane?
The IUPAC name of (1S,5R)-6-[[(E)-1-(4-fluoro-1-propan-2-ylpyrazol-5-yl)prop-1-enoxy]methyl]-3-azabicyclo[3.1.1]heptane (CID 167070862) is (1S,5R)-6-[[(E)-1-(4-fluoro-1-propan-2-ylpyrazol-5-yl)prop-1-enoxy]methyl]-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,5R)-6-[[(E)-1-(4-fluoro-1-propan-2-ylpyrazol-5-yl)prop-1-enoxy]methyl]-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for (1S,5R)-6-[[(E)-1-(4-fluoro-1-propan-2-ylpyrazol-5-yl)prop-1-enoxy]methyl]-3-azabicyclo[3.1.1]heptane is C/C=C(/OCC1[C@@H]2CNC[C@H]1C2)c1c(F)cnn1C(C)C.
What is the InChIKey of (1S,5R)-6-[[(E)-1-(4-fluoro-1-propan-2-ylpyrazol-5-yl)prop-1-enoxy]methyl]-3-azabicyclo[3.1.1]heptane?
The InChIKey is QCYVJISQHQADKS-KQQKNDPPSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-4-15(16-14(17)8-19-20(16)10(2)3)21-9-13-11-5-12(13)7-18-6-11/h4,8,10-13,18H,5-7,9H2,1-3H3/b15-4+/t11-,12+,13?.
What are the key properties of (1S,5R)-6-[[(E)-1-(4-fluoro-1-propan-2-ylpyrazol-5-yl)prop-1-enoxy]methyl]-3-azabicyclo[3.1.1]heptane?
(1S,5R)-6-[[(E)-1-(4-fluoro-1-propan-2-ylpyrazol-5-yl)prop-1-enoxy]methyl]-3-azabicyclo[3.1.1]heptane has a molecular weight of 293.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[[(E)-1-(4-fluoro-1-propan-2-ylpyrazol-5-yl)prop-1-enoxy]methyl]-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 167070862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).