(3R,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole

C12H14N2 — CID 102138746

IUPAC(3R,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole
SMILESC1=NN2CCC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C12H14N2/c1-2-5-10(6-3-1)11-9-13-14-8-4-7-12(11)14/h1-3,5-6,9,11-12H,4,7-8H2/t11-,12-/m1/s1
InChIKeyXJHPTHQMBVNRGO-VXGBXAGGSA-N
MW186.26 g/mol
LogP2.23
Rot. Bonds1

About (3R,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole

(3R,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole (PubChem CID 102138746) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is (3R,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole.

Molecular Properties

Compound Name(3R,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole
PubChem CID102138746
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name(3R,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole
SMILESC1=NN2CCC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C12H14N2/c1-2-5-10(6-3-1)11-9-13-14-8-4-7-12(11)14/h1-3,5-6,9,11-12H,4,7-8H2/t11-,12-/m1/s1
InChIKeyXJHPTHQMBVNRGO-VXGBXAGGSA-N
XLogP2.23
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole?
The IUPAC name of (3R,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole (CID 102138746) is (3R,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole.
What is the SMILES notation for (3R,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole?
The canonical SMILES for (3R,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole is C1=NN2CCC[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of (3R,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole?
The InChIKey is XJHPTHQMBVNRGO-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H14N2/c1-2-5-10(6-3-1)11-9-13-14-8-4-7-12(11)14/h1-3,5-6,9,11-12H,4,7-8H2/t11-,12-/m1/s1.
What are the key properties of (3R,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole?
(3R,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole has a molecular weight of 186.26 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole is sourced from PubChem (CID 102138746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).