1-(1H-indazol-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile

C13H10N6 — CID 130431080

IUPAC1-(1H-indazol-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESN#CN1Cc2cnn(-c3n[nH]c4ccccc34)c2C1
InChIInChI=1S/C13H10N6/c14-8-18-6-9-5-15-19(12(9)7-18)13-10-3-1-2-4-11(10)16-17-13/h1-5H,6-7H2,(H,16,17)
InChIKeyXXGXMUVQOXAODU-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.55
Rot. Bonds1

About 1-(1H-indazol-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile

1-(1H-indazol-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile (PubChem CID 130431080) has the molecular formula C13H10N6 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-(1H-indazol-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name1-(1H-indazol-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile
PubChem CID130431080
Molecular FormulaC13H10N6
Molecular Weight250.26 g/mol
Exact Mass250.10
IUPAC Name1-(1H-indazol-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESN#CN1Cc2cnn(-c3n[nH]c4ccccc34)c2C1
InChIInChI=1S/C13H10N6/c14-8-18-6-9-5-15-19(12(9)7-18)13-10-3-1-2-4-11(10)16-17-13/h1-5H,6-7H2,(H,16,17)
InChIKeyXXGXMUVQOXAODU-UHFFFAOYSA-N
XLogP1.55
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile?
The IUPAC name of 1-(1H-indazol-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile (CID 130431080) is 1-(1H-indazol-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 1-(1H-indazol-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile?
The canonical SMILES for 1-(1H-indazol-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile is N#CN1Cc2cnn(-c3n[nH]c4ccccc34)c2C1.
What is the InChIKey of 1-(1H-indazol-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile?
The InChIKey is XXGXMUVQOXAODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6/c14-8-18-6-9-5-15-19(12(9)7-18)13-10-3-1-2-4-11(10)16-17-13/h1-5H,6-7H2,(H,16,17).
What are the key properties of 1-(1H-indazol-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile?
1-(1H-indazol-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile has a molecular weight of 250.26 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130431080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).