(4S)-3-(4-ethylpyrazol-1-yl)-1-azabicyclo[2.2.1]heptane

C11H17N3 — CID 84663558

IUPAC(4S)-3-(4-ethylpyrazol-1-yl)-1-azabicyclo[2.2.1]heptane
SMILESCCc1cnn(C2CN3CC[C@H]2C3)c1
InChIInChI=1S/C11H17N3/c1-2-9-5-12-14(6-9)11-8-13-4-3-10(11)7-13/h5-6,10-11H,2-4,7-8H2,1H3/t10-,11?/m0/s1
InChIKeyURXRZLLTVOCFNH-VUWPPUDQSA-N
MW191.28 g/mol
LogP1.32
Rot. Bonds2

About (4S)-3-(4-ethylpyrazol-1-yl)-1-azabicyclo[2.2.1]heptane

(4S)-3-(4-ethylpyrazol-1-yl)-1-azabicyclo[2.2.1]heptane (PubChem CID 84663558) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is (4S)-3-(4-ethylpyrazol-1-yl)-1-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(4S)-3-(4-ethylpyrazol-1-yl)-1-azabicyclo[2.2.1]heptane
PubChem CID84663558
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name(4S)-3-(4-ethylpyrazol-1-yl)-1-azabicyclo[2.2.1]heptane
SMILESCCc1cnn(C2CN3CC[C@H]2C3)c1
InChIInChI=1S/C11H17N3/c1-2-9-5-12-14(6-9)11-8-13-4-3-10(11)7-13/h5-6,10-11H,2-4,7-8H2,1H3/t10-,11?/m0/s1
InChIKeyURXRZLLTVOCFNH-VUWPPUDQSA-N
XLogP1.32
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(4-ethylpyrazol-1-yl)-1-azabicyclo[2.2.1]heptane?
The IUPAC name of (4S)-3-(4-ethylpyrazol-1-yl)-1-azabicyclo[2.2.1]heptane (CID 84663558) is (4S)-3-(4-ethylpyrazol-1-yl)-1-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (4S)-3-(4-ethylpyrazol-1-yl)-1-azabicyclo[2.2.1]heptane?
The canonical SMILES for (4S)-3-(4-ethylpyrazol-1-yl)-1-azabicyclo[2.2.1]heptane is CCc1cnn(C2CN3CC[C@H]2C3)c1.
What is the InChIKey of (4S)-3-(4-ethylpyrazol-1-yl)-1-azabicyclo[2.2.1]heptane?
The InChIKey is URXRZLLTVOCFNH-VUWPPUDQSA-N. The full InChI is InChI=1S/C11H17N3/c1-2-9-5-12-14(6-9)11-8-13-4-3-10(11)7-13/h5-6,10-11H,2-4,7-8H2,1H3/t10-,11?/m0/s1.
What are the key properties of (4S)-3-(4-ethylpyrazol-1-yl)-1-azabicyclo[2.2.1]heptane?
(4S)-3-(4-ethylpyrazol-1-yl)-1-azabicyclo[2.2.1]heptane has a molecular weight of 191.28 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(4-ethylpyrazol-1-yl)-1-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 84663558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).