2-(4-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one

C12H13N3O — CID 83863836

IUPAC2-(4-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one
SMILESCc1ccc(N2N=C3CNCC3C2=O)cc1
InChIInChI=1S/C12H13N3O/c1-8-2-4-9(5-3-8)15-12(16)10-6-13-7-11(10)14-15/h2-5,10,13H,6-7H2,1H3
InChIKeyKLSPOJWEUIFZSI-UHFFFAOYSA-N
MW215.26 g/mol
LogP0.92
Rot. Bonds1

About 2-(4-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one

2-(4-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one (PubChem CID 83863836) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one
PubChem CID83863836
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-(4-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one
SMILESCc1ccc(N2N=C3CNCC3C2=O)cc1
InChIInChI=1S/C12H13N3O/c1-8-2-4-9(5-3-8)15-12(16)10-6-13-7-11(10)14-15/h2-5,10,13H,6-7H2,1H3
InChIKeyKLSPOJWEUIFZSI-UHFFFAOYSA-N
XLogP0.92
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-oxo-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)benzoic acid
CID 21105459
1-(4-methylphenyl)piperazine-2,6-dione
CID 82112672
2-(4-methylphenyl)-1,4,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,6-dione
CID 117002769
2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 3745935
4-(4,5-dimethyltriazol-2-yl)-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 54217686
5-methyl-2-(4-methylphenyl)-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one
CID 11852694
2-phenyl-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
CID 83195413
(5S)-5-methyl-1-(4-methylphenyl)imidazolidin-2-one
CID 170628875
(1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100139
(1R,5R)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100138
(4R)-5-methyl-4-[[(4R)-3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 98152479
N-[1-(4-methylphenyl)-5-oxo-4H-pyrazol-3-yl]acetamide
CID 131879928

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one?
The IUPAC name of 2-(4-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one (CID 83863836) is 2-(4-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one.
What is the SMILES notation for 2-(4-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one?
The canonical SMILES for 2-(4-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one is Cc1ccc(N2N=C3CNCC3C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one?
The InChIKey is KLSPOJWEUIFZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-8-2-4-9(5-3-8)15-12(16)10-6-13-7-11(10)14-15/h2-5,10,13H,6-7H2,1H3.
What are the key properties of 2-(4-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one?
2-(4-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one has a molecular weight of 215.26 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one is sourced from PubChem (CID 83863836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).