3-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-1H-pyridazin-6-one

C18H20N6O2 — CID 90501225

IUPAC3-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-1H-pyridazin-6-one
SMILESCC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)c1ccc(=O)[nH]n1)C2
InChIInChI=1S/C18H20N6O2/c1-18(2,3)24-16(22-8-4-5-9-22)12-10-23(11-14(12)21-24)17(26)13-6-7-15(25)20-19-13/h4-9H,10-11H2,1-3H3,(H,20,25)
InChIKeyNARVDNTWXKUVHS-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.67
Rot. Bonds2

About 3-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-1H-pyridazin-6-one

3-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-1H-pyridazin-6-one (PubChem CID 90501225) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 3-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-1H-pyridazin-6-one
PubChem CID90501225
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name3-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-1H-pyridazin-6-one
SMILESCC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)c1ccc(=O)[nH]n1)C2
InChIInChI=1S/C18H20N6O2/c1-18(2,3)24-16(22-8-4-5-9-22)12-10-23(11-14(12)21-24)17(26)13-6-7-15(25)20-19-13/h4-9H,10-11H2,1-3H3,(H,20,25)
InChIKeyNARVDNTWXKUVHS-UHFFFAOYSA-N
XLogP1.67
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-1H-pyridazin-6-one (CID 90501225) is 3-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-1H-pyridazin-6-one is CC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)c1ccc(=O)[nH]n1)C2.
What is the InChIKey of 3-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-1H-pyridazin-6-one?
The InChIKey is NARVDNTWXKUVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-18(2,3)24-16(22-8-4-5-9-22)12-10-23(11-14(12)21-24)17(26)13-6-7-15(25)20-19-13/h4-9H,10-11H2,1-3H3,(H,20,25).
What are the key properties of 3-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-1H-pyridazin-6-one?
3-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-1H-pyridazin-6-one has a molecular weight of 352.40 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-1H-pyridazin-6-one is sourced from PubChem (CID 90501225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).