(E)-1-(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-pyridin-2-ylprop-2-en-1-one

C21H20N4O — CID 31193787

IUPAC(E)-1-(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)N1CCc2[nH]nc(Cc3ccccc3)c2C1
InChIInChI=1S/C21H20N4O/c26-21(10-9-17-8-4-5-12-22-17)25-13-11-19-18(15-25)20(24-23-19)14-16-6-2-1-3-7-16/h1-10,12H,11,13-15H2,(H,23,24)/b10-9+
InChIKeyZAAFATVJAXYKDV-MDZDMXLPSA-N
MW344.42 g/mol
LogP2.99
Rot. Bonds4

About (E)-1-(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-pyridin-2-ylprop-2-en-1-one

(E)-1-(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 31193787) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is (E)-1-(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-pyridin-2-ylprop-2-en-1-one
PubChem CID31193787
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name(E)-1-(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)N1CCc2[nH]nc(Cc3ccccc3)c2C1
InChIInChI=1S/C21H20N4O/c26-21(10-9-17-8-4-5-12-22-17)25-13-11-19-18(15-25)20(24-23-19)14-16-6-2-1-3-7-16/h1-10,12H,11,13-15H2,(H,23,24)/b10-9+
InChIKeyZAAFATVJAXYKDV-MDZDMXLPSA-N
XLogP2.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 46994041
(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 47000148
(3-benzyl-4-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)-phenylmethanone
CID 70510356
N-benzyl-2-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]piperazin-1-yl]acetamide
CID 86992640
1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidine-3-carboxylic acid
CID 167868580
[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone
CID 46994987
3-benzyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
CID 112710449
(2-methylimidazo[1,2-a]pyridin-3-yl)-[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 46982336
(E)-1-[(5R)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-2-ylprop-2-en-1-one
CID 25278228
(2-ethylpyrimidin-5-yl)-(3-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 72869094
1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-en-1-one
CID 171136434
5-(1-benzylpyrazolo[5,4-b]pyridine-3-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 146041099

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-pyridin-2-ylprop-2-en-1-one (CID 31193787) is (E)-1-(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-pyridin-2-ylprop-2-en-1-one is O=C(/C=C/c1ccccn1)N1CCc2[nH]nc(Cc3ccccc3)c2C1.
What is the InChIKey of (E)-1-(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-pyridin-2-ylprop-2-en-1-one?
The InChIKey is ZAAFATVJAXYKDV-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H20N4O/c26-21(10-9-17-8-4-5-12-22-17)25-13-11-19-18(15-25)20(24-23-19)14-16-6-2-1-3-7-16/h1-10,12H,11,13-15H2,(H,23,24)/b10-9+.
What are the key properties of (E)-1-(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-pyridin-2-ylprop-2-en-1-one?
(E)-1-(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-pyridin-2-ylprop-2-en-1-one has a molecular weight of 344.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 31193787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).