3-benzyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole

C12H13N3 — CID 112710449

IUPAC3-benzyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
SMILESc1ccc(Cc2n[nH]c3c2CNC3)cc1
InChIInChI=1S/C12H13N3/c1-2-4-9(5-3-1)6-11-10-7-13-8-12(10)15-14-11/h1-5,13H,6-8H2,(H,14,15)
InChIKeyDHEILEPNVMRKRM-UHFFFAOYSA-N
MW199.26 g/mol
LogP1.60
Rot. Bonds2

About 3-benzyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole

3-benzyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole (PubChem CID 112710449) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 3-benzyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole.

Molecular Properties

Compound Name3-benzyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
PubChem CID112710449
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name3-benzyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
SMILESc1ccc(Cc2n[nH]c3c2CNC3)cc1
InChIInChI=1S/C12H13N3/c1-2-4-9(5-3-1)6-11-10-7-13-8-12(10)15-14-11/h1-5,13H,6-8H2,(H,14,15)
InChIKeyDHEILEPNVMRKRM-UHFFFAOYSA-N
XLogP1.60
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The IUPAC name of 3-benzyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole (CID 112710449) is 3-benzyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole.
What is the SMILES notation for 3-benzyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The canonical SMILES for 3-benzyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole is c1ccc(Cc2n[nH]c3c2CNC3)cc1.
What is the InChIKey of 3-benzyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The InChIKey is DHEILEPNVMRKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-2-4-9(5-3-1)6-11-10-7-13-8-12(10)15-14-11/h1-5,13H,6-8H2,(H,14,15).
What are the key properties of 3-benzyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
3-benzyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole has a molecular weight of 199.26 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole is sourced from PubChem (CID 112710449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).