(E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(furan-2-yl)prop-2-en-1-one

C20H22N4O2 — CID 90501216

IUPAC(E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(furan-2-yl)prop-2-en-1-one
SMILESCC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)/C=C/c1ccco1)C2
InChIInChI=1S/C20H22N4O2/c1-20(2,3)24-19(22-10-4-5-11-22)16-13-23(14-17(16)21-24)18(25)9-8-15-7-6-12-26-15/h4-12H,13-14H2,1-3H3/b9-8+
InChIKeyHTPQLCUXZXLQRP-CMDGGOBGSA-N
MW350.42 g/mol
LogP3.58
Rot. Bonds3

About (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(furan-2-yl)prop-2-en-1-one

(E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 90501216) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(furan-2-yl)prop-2-en-1-one
PubChem CID90501216
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(furan-2-yl)prop-2-en-1-one
SMILESCC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)/C=C/c1ccco1)C2
InChIInChI=1S/C20H22N4O2/c1-20(2,3)24-19(22-10-4-5-11-22)16-13-23(14-17(16)21-24)18(25)9-8-15-7-6-12-26-15/h4-12H,13-14H2,1-3H3/b9-8+
InChIKeyHTPQLCUXZXLQRP-CMDGGOBGSA-N
XLogP3.58
TPSA56.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(furan-2-yl)prop-2-en-1-one with MolForge

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Related Compounds

[3-(Imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(3-methylfuran-2-yl)methanone
CID 97405309
(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide
CID 9205857
1-(2-(tert-butyl)-3-(1H-pyrrol-1-yl)pyrrolo[3,4-c]pyrazol-5(2H,4H,6H)-yl)-2-(2-fluorophenoxy)ethanone
CID 52417189
5-(1,1-Difluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one;2,3-dimethylfuran;1,3-dimethylpyrrole;4-fluoro-1-methylpyrazole;3-methylfuran;1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(trifluoromethyl)pyrazole
CID 159774333
(3-(1H-pyrrol-1-yl)-2-(m-tolyl)pyrrolo[3,4-c]pyrazol-5(2H,4H,6H)-yl)(2,5-dimethylfuran-3-yl)methanone
CID 56724296
1-(4-Fluorophenyl)-N-[(furan-2-YL)methyl]-3-methyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-carboxamide
CID 20915525
2-[2-(3-Fluorophenyl)-7-methyl-4-oxo-3-(1H-pyrrol-1-YL)-2H,4H,5H-pyrazolo[3,4-D]pyridazin-5-YL]-N-[2-(furan-2-YL)ethyl]acetamide
CID 46350329
1-(2-(tert-butyl)-3-(1H-pyrrol-1-yl)pyrrolo[3,4-c]pyrazol-5(2H,4H,6H)-yl)-2-(4-fluorophenoxy)ethanone
CID 90501349
(2-(tert-butyl)-3-(1H-pyrrol-1-yl)pyrrolo[3,4-c]pyrazol-5(2H,4H,6H)-yl)(furan-2-yl)methanone
CID 52417191
(3-(1H-pyrrol-1-yl)-2-(o-tolyl)pyrrolo[3,4-c]pyrazol-5(2H,4H,6H)-yl)(furan-2-yl)methanone
CID 52417203
(E)-1-(3-(1H-pyrrol-1-yl)-2-(m-tolyl)pyrrolo[3,4-c]pyrazol-5(2H,4H,6H)-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 56724295
N-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-2-methylfuran-3-carboxamide
CID 9147609

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(furan-2-yl)prop-2-en-1-one (CID 90501216) is (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(furan-2-yl)prop-2-en-1-one is CC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)/C=C/c1ccco1)C2.
What is the InChIKey of (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is HTPQLCUXZXLQRP-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-20(2,3)24-19(22-10-4-5-11-22)16-13-23(14-17(16)21-24)18(25)9-8-15-7-6-12-26-15/h4-12H,13-14H2,1-3H3/b9-8+.
What are the key properties of (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 350.42 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 90501216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).