1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone

C26H28ClN5O2 — CID 46075999

IUPAC1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCc2[nH]nc(C(=O)N3CCN(Cc4ccccc4)CC3)c2C1
InChIInChI=1S/C26H28ClN5O2/c27-21-8-4-7-20(15-21)16-24(33)32-10-9-23-22(18-32)25(29-28-23)26(34)31-13-11-30(12-14-31)17-19-5-2-1-3-6-19/h1-8,15H,9-14,16-18H2,(H,28,29)
InChIKeyWHDKVYBTXNYSBU-UHFFFAOYSA-N
MW478.00 g/mol
LogP3.15
Rot. Bonds5

About 1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone

1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone (PubChem CID 46075999) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone
PubChem CID46075999
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCc2[nH]nc(C(=O)N3CCN(Cc4ccccc4)CC3)c2C1
InChIInChI=1S/C26H28ClN5O2/c27-21-8-4-7-20(15-21)16-24(33)32-10-9-23-22(18-32)25(29-28-23)26(34)31-13-11-30(12-14-31)17-19-5-2-1-3-6-19/h1-8,15H,9-14,16-18H2,(H,28,29)
InChIKeyWHDKVYBTXNYSBU-UHFFFAOYSA-N
XLogP3.15
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)-1-[3-(piperidine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 46076284
1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenyl)ethanone
CID 46075998
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-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 46075201
1-[3-(4-ethylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-methylphenyl)ethanone
CID 46076021
5-[2-(3,4-dichlorophenyl)acetyl]-N-(2-phenylethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46079356
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
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
2-(3,4-dichlorophenyl)-1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 42877099
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
CID 110798191
2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70741660
2-(2,4-dichlorophenyl)-1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 42877098

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone?
The IUPAC name of 1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone (CID 46075999) is 1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone.
What is the SMILES notation for 1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone?
The canonical SMILES for 1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone is O=C(Cc1cccc(Cl)c1)N1CCc2[nH]nc(C(=O)N3CCN(Cc4ccccc4)CC3)c2C1.
What is the InChIKey of 1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone?
The InChIKey is WHDKVYBTXNYSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c27-21-8-4-7-20(15-21)16-24(33)32-10-9-23-22(18-32)25(29-28-23)26(34)31-13-11-30(12-14-31)17-19-5-2-1-3-6-19/h1-8,15H,9-14,16-18H2,(H,28,29).
What are the key properties of 1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone?
1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone has a molecular weight of 478.00 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone is sourced from PubChem (CID 46075999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).