1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-chloro-2,2-dimethylpropan-1-one

C18H25ClN4O — CID 90501276

IUPAC1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-chloro-2,2-dimethylpropan-1-one
SMILESCC(C)(CCl)C(=O)N1Cc2nn(C(C)(C)C)c(-n3cccc3)c2C1
InChIInChI=1S/C18H25ClN4O/c1-17(2,3)23-15(21-8-6-7-9-21)13-10-22(11-14(13)20-23)16(24)18(4,5)12-19/h6-9H,10-12H2,1-5H3
InChIKeyQLSUXCUEHHFKQJ-UHFFFAOYSA-N
MW348.88 g/mol
LogP3.54
Rot. Bonds3

About 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-chloro-2,2-dimethylpropan-1-one

1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-chloro-2,2-dimethylpropan-1-one (PubChem CID 90501276) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-chloro-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-chloro-2,2-dimethylpropan-1-one
PubChem CID90501276
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-chloro-2,2-dimethylpropan-1-one
SMILESCC(C)(CCl)C(=O)N1Cc2nn(C(C)(C)C)c(-n3cccc3)c2C1
InChIInChI=1S/C18H25ClN4O/c1-17(2,3)23-15(21-8-6-7-9-21)13-10-22(11-14(13)20-23)16(24)18(4,5)12-19/h6-9H,10-12H2,1-5H3
InChIKeyQLSUXCUEHHFKQJ-UHFFFAOYSA-N
XLogP3.54
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-chloro-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-chloro-2,2-dimethylpropan-1-one (CID 90501276) is 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-chloro-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-chloro-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-chloro-2,2-dimethylpropan-1-one is CC(C)(CCl)C(=O)N1Cc2nn(C(C)(C)C)c(-n3cccc3)c2C1.
What is the InChIKey of 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-chloro-2,2-dimethylpropan-1-one?
The InChIKey is QLSUXCUEHHFKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O/c1-17(2,3)23-15(21-8-6-7-9-21)13-10-22(11-14(13)20-23)16(24)18(4,5)12-19/h6-9H,10-12H2,1-5H3.
What are the key properties of 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-chloro-2,2-dimethylpropan-1-one?
1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-chloro-2,2-dimethylpropan-1-one has a molecular weight of 348.88 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-chloro-2,2-dimethylpropan-1-one is sourced from PubChem (CID 90501276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).