6-tert-butyl-5,6-dihydropyrrolo[1,2-b]pyrazol-4-one

C10H14N2O — CID 166660819

IUPAC6-tert-butyl-5,6-dihydropyrrolo[1,2-b]pyrazol-4-one
SMILESCC(C)(C)C1CC(=O)c2ccnn21
InChIInChI=1S/C10H14N2O/c1-10(2,3)9-6-8(13)7-4-5-11-12(7)9/h4-5,9H,6H2,1-3H3
InChIKeyMOTFLRNYTBCRCM-UHFFFAOYSA-N
MW178.24 g/mol
LogP2.06
Rot. Bonds

About 6-tert-butyl-5,6-dihydropyrrolo[1,2-b]pyrazol-4-one

6-tert-butyl-5,6-dihydropyrrolo[1,2-b]pyrazol-4-one (PubChem CID 166660819) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 6-tert-butyl-5,6-dihydropyrrolo[1,2-b]pyrazol-4-one.

Molecular Properties

Compound Name6-tert-butyl-5,6-dihydropyrrolo[1,2-b]pyrazol-4-one
PubChem CID166660819
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name6-tert-butyl-5,6-dihydropyrrolo[1,2-b]pyrazol-4-one
SMILESCC(C)(C)C1CC(=O)c2ccnn21
InChIInChI=1S/C10H14N2O/c1-10(2,3)9-6-8(13)7-4-5-11-12(7)9/h4-5,9H,6H2,1-3H3
InChIKeyMOTFLRNYTBCRCM-UHFFFAOYSA-N
XLogP2.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5,6-dihydropyrrolo[1,2-b]pyrazol-4-one?
The IUPAC name of 6-tert-butyl-5,6-dihydropyrrolo[1,2-b]pyrazol-4-one (CID 166660819) is 6-tert-butyl-5,6-dihydropyrrolo[1,2-b]pyrazol-4-one.
What is the SMILES notation for 6-tert-butyl-5,6-dihydropyrrolo[1,2-b]pyrazol-4-one?
The canonical SMILES for 6-tert-butyl-5,6-dihydropyrrolo[1,2-b]pyrazol-4-one is CC(C)(C)C1CC(=O)c2ccnn21.
What is the InChIKey of 6-tert-butyl-5,6-dihydropyrrolo[1,2-b]pyrazol-4-one?
The InChIKey is MOTFLRNYTBCRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-10(2,3)9-6-8(13)7-4-5-11-12(7)9/h4-5,9H,6H2,1-3H3.
What are the key properties of 6-tert-butyl-5,6-dihydropyrrolo[1,2-b]pyrazol-4-one?
6-tert-butyl-5,6-dihydropyrrolo[1,2-b]pyrazol-4-one has a molecular weight of 178.24 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5,6-dihydropyrrolo[1,2-b]pyrazol-4-one is sourced from PubChem (CID 166660819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).