1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone

C20H21N3O — CID 145116778

IUPAC1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone
SMILESC=C/C=C(\C=C)c1n[nH]c2c1CN(C(=O)Cc1ccccc1)CC2
InChIInChI=1S/C20H21N3O/c1-3-8-16(4-2)20-17-14-23(12-11-18(17)21-22-20)19(24)13-15-9-6-5-7-10-15/h3-10H,1-2,11-14H2,(H,21,22)/b16-8+
InChIKeyFSCHUPYYSUIVTC-LZYBPNLTSA-N
MW319.41 g/mol
LogP3.29
Rot. Bonds5

About 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone

1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone (PubChem CID 145116778) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone
PubChem CID145116778
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone
SMILESC=C/C=C(\C=C)c1n[nH]c2c1CN(C(=O)Cc1ccccc1)CC2
InChIInChI=1S/C20H21N3O/c1-3-8-16(4-2)20-17-14-23(12-11-18(17)21-22-20)19(24)13-15-9-6-5-7-10-15/h3-10H,1-2,11-14H2,(H,21,22)/b16-8+
InChIKeyFSCHUPYYSUIVTC-LZYBPNLTSA-N
XLogP3.29
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone
CID 46075999
5-[2-(3,4-dichlorophenyl)acetyl]-N-(2-phenylethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46079356
2-(3-chlorophenyl)-1-[3-(piperidine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 46076284
N-benzyl-5-[2-(3,4-dimethoxyphenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46075959
2-(3-methylphenyl)-1-[3-(4-phenylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 46076144
1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenyl)ethanone
CID 46075998
1-[3-(4-ethylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-methylphenyl)ethanone
CID 46076021
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-(4-methoxyphenyl)acetyl]-N-[(3-methylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46075174
N-(2-methylpropyl)-5-[2-(4-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46075916
5-[2-(4-methoxyphenyl)acetyl]-N-[2-(4-methoxyphenyl)ethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46079385

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone?
The IUPAC name of 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) is 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone is C=C/C=C(\C=C)c1n[nH]c2c1CN(C(=O)Cc1ccccc1)CC2.
What is the InChIKey of 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone?
The InChIKey is FSCHUPYYSUIVTC-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H21N3O/c1-3-8-16(4-2)20-17-14-23(12-11-18(17)21-22-20)19(24)13-15-9-6-5-7-10-15/h3-10H,1-2,11-14H2,(H,21,22)/b16-8+.
What are the key properties of 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone?
1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone has a molecular weight of 319.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone is sourced from PubChem (CID 145116778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).