(E)-1-[5-(1-methyl-4,5,6,7-tetrahydroindazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pent-2-en-1-one

C20H26N4O2 — CID 166401046

IUPAC(E)-1-[5-(1-methyl-4,5,6,7-tetrahydroindazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pent-2-en-1-one
SMILESCC/C=C/C(=O)N1CC2=C(C1)CN(C(=O)C1CCc3c(cnn3C)C1)C2
InChIInChI=1S/C20H26N4O2/c1-3-4-5-19(25)23-10-16-12-24(13-17(16)11-23)20(26)14-6-7-18-15(8-14)9-21-22(18)2/h4-5,9,14H,3,6-8,10-13H2,1-2H3/b5-4+
InChIKeyZUHUXTXPMAHXPY-SNAWJCMRSA-N
MW354.45 g/mol
LogP1.47
Rot. Bonds3

About (E)-1-[5-(1-methyl-4,5,6,7-tetrahydroindazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pent-2-en-1-one

(E)-1-[5-(1-methyl-4,5,6,7-tetrahydroindazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pent-2-en-1-one (PubChem CID 166401046) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (E)-1-[5-(1-methyl-4,5,6,7-tetrahydroindazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-(1-methyl-4,5,6,7-tetrahydroindazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pent-2-en-1-one
PubChem CID166401046
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(E)-1-[5-(1-methyl-4,5,6,7-tetrahydroindazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pent-2-en-1-one
SMILESCC/C=C/C(=O)N1CC2=C(C1)CN(C(=O)C1CCc3c(cnn3C)C1)C2
InChIInChI=1S/C20H26N4O2/c1-3-4-5-19(25)23-10-16-12-24(13-17(16)11-23)20(26)14-6-7-18-15(8-14)9-21-22(18)2/h4-5,9,14H,3,6-8,10-13H2,1-2H3/b5-4+
InChIKeyZUHUXTXPMAHXPY-SNAWJCMRSA-N
XLogP1.47
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)methanone
CID 136551235
5-methoxy-1-methyl-4,5,6,7-tetrahydroindazole
CID 83414585
1-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 129182181
(E)-1-(aziridin-1-yl)pent-2-en-1-one
CID 131245090
[2-(5-ethylfuran-2-yl)piperidin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)methanone
CID 136539919
trans-(1S,2S)-2-[(1R,2R)-2-[(1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl)amino]cyclopropyl]cyclopropane-1-carboxylic acid
CID 154871705
ethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate
CID 129354303
methyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate
CID 97246984
(E)-1-[4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 131651542
1-benzyl-4,5,6,7-tetrahydroindazole-5-carbonyl chloride
CID 164753880
2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone
CID 166431943
1-methyl-N-[(3R,6R)-2-oxo-6-(trifluoromethyl)piperidin-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 166308624

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(1-methyl-4,5,6,7-tetrahydroindazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pent-2-en-1-one?
The IUPAC name of (E)-1-[5-(1-methyl-4,5,6,7-tetrahydroindazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pent-2-en-1-one (CID 166401046) is (E)-1-[5-(1-methyl-4,5,6,7-tetrahydroindazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pent-2-en-1-one.
What is the SMILES notation for (E)-1-[5-(1-methyl-4,5,6,7-tetrahydroindazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pent-2-en-1-one?
The canonical SMILES for (E)-1-[5-(1-methyl-4,5,6,7-tetrahydroindazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pent-2-en-1-one is CC/C=C/C(=O)N1CC2=C(C1)CN(C(=O)C1CCc3c(cnn3C)C1)C2.
What is the InChIKey of (E)-1-[5-(1-methyl-4,5,6,7-tetrahydroindazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pent-2-en-1-one?
The InChIKey is ZUHUXTXPMAHXPY-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-3-4-5-19(25)23-10-16-12-24(13-17(16)11-23)20(26)14-6-7-18-15(8-14)9-21-22(18)2/h4-5,9,14H,3,6-8,10-13H2,1-2H3/b5-4+.
What are the key properties of (E)-1-[5-(1-methyl-4,5,6,7-tetrahydroindazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pent-2-en-1-one?
(E)-1-[5-(1-methyl-4,5,6,7-tetrahydroindazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pent-2-en-1-one has a molecular weight of 354.45 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(1-methyl-4,5,6,7-tetrahydroindazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pent-2-en-1-one is sourced from PubChem (CID 166401046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).