ethene;2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C23H31N3O2 — CID 145116839

IUPACethene;2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESC=C.C=C/C=C(\C=C)c1n[nH]c2c1CN(C(=O)CO/C(=C/C=C\C)CC)CC2
InChIInChI=1S/C21H27N3O2.C2H4/c1-5-9-11-17(8-4)26-15-20(25)24-13-12-19-18(14-24)21(23-22-19)16(7-3)10-6-2;1-2/h5-7,9-11H,2-3,8,12-15H2,1,4H3,(H,22,23);1-2H2/b9-5-,16-10+,17-11+;
InChIKeyPGWRRXPOBPSHMF-RNCQURGWSA-N
MW381.52 g/mol
LogP4.74
Rot. Bonds8

About ethene;2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

ethene;2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 145116839) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is ethene;2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Nameethene;2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID145116839
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Nameethene;2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESC=C.C=C/C=C(\C=C)c1n[nH]c2c1CN(C(=O)CO/C(=C/C=C\C)CC)CC2
InChIInChI=1S/C21H27N3O2.C2H4/c1-5-9-11-17(8-4)26-15-20(25)24-13-12-19-18(14-24)21(23-22-19)16(7-3)10-6-2;1-2/h5-7,9-11H,2-3,8,12-15H2,1,4H3,(H,22,23);1-2H2/b9-5-,16-10+,17-11+;
InChIKeyPGWRRXPOBPSHMF-RNCQURGWSA-N
XLogP4.74
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone
CID 145116778
5-(2-methoxyacetyl)-N-pentyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46076223
(2,3-dichloro-4-pyridinyl)-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
CID 144720479
2-(2-chlorophenyl)-1-[3-(4-propan-2-ylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 46076113
5-(2-ethoxyacetyl)-N-[(3-methylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46076109
5-(2-methoxyacetyl)-N-(pyridin-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 42876698
1-[3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 46075201
methyl 5-[2-(benzotriazol-1-yl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 166236287
1-[3-(4-ethylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-methylphenyl)ethanone
CID 46076021
5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 46318260
5-O-tert-butyl 3-O-(chloromethyl) 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 165439276
tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 82585307

Frequently Asked Questions

What is the IUPAC name of ethene;2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of ethene;2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 145116839) is ethene;2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for ethene;2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for ethene;2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is C=C.C=C/C=C(\C=C)c1n[nH]c2c1CN(C(=O)CO/C(=C/C=C\C)CC)CC2.
What is the InChIKey of ethene;2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is PGWRRXPOBPSHMF-RNCQURGWSA-N. The full InChI is InChI=1S/C21H27N3O2.C2H4/c1-5-9-11-17(8-4)26-15-20(25)24-13-12-19-18(14-24)21(23-22-19)16(7-3)10-6-2;1-2/h5-7,9-11H,2-3,8,12-15H2,1,4H3,(H,22,23);1-2H2/b9-5-,16-10+,17-11+;.
What are the key properties of ethene;2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
ethene;2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 381.52 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 145116839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).