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

C26H28N6O4 — CID 46075998

IUPAC1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCc2[nH]nc(C(=O)N3CCN(Cc4ccccc4)CC3)c2C1
InChIInChI=1S/C26H28N6O4/c33-24(16-20-8-4-5-9-23(20)32(35)36)31-11-10-22-21(18-31)25(28-27-22)26(34)30-14-12-29(13-15-30)17-19-6-2-1-3-7-19/h1-9H,10-18H2,(H,27,28)
InChIKeySKJVHPLYPLMJMT-UHFFFAOYSA-N
MW488.55 g/mol
LogP2.40
Rot. Bonds6

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

1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenyl)ethanone (PubChem CID 46075998) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenyl)ethanone
PubChem CID46075998
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCc2[nH]nc(C(=O)N3CCN(Cc4ccccc4)CC3)c2C1
InChIInChI=1S/C26H28N6O4/c33-24(16-20-8-4-5-9-23(20)32(35)36)31-11-10-22-21(18-31)25(28-27-22)26(34)30-14-12-29(13-15-30)17-19-6-2-1-3-7-19/h1-9H,10-18H2,(H,27,28)
InChIKeySKJVHPLYPLMJMT-UHFFFAOYSA-N
XLogP2.40
TPSA115.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-(2-nitrophenyl)acetyl]-N-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 42874593
N-[(2S)-2-methylbutyl]-5-[2-(2-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 93006001
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-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27799061
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-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenyl)ethanone
CID 42874621
2-(3-chlorophenyl)-1-[3-(piperidine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 46076284
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-ethylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-methylphenyl)ethanone
CID 46076021
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 17366525
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

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-(2-nitrophenyl)ethanone?
The IUPAC name of 1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenyl)ethanone (CID 46075998) is 1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenyl)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-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenyl)ethanone is O=C(Cc1ccccc1[N+](=O)[O-])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-(2-nitrophenyl)ethanone?
The InChIKey is SKJVHPLYPLMJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c33-24(16-20-8-4-5-9-23(20)32(35)36)31-11-10-22-21(18-31)25(28-27-22)26(34)30-14-12-29(13-15-30)17-19-6-2-1-3-7-19/h1-9H,10-18H2,(H,27,28).
What are the key properties of 1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenyl)ethanone?
1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenyl)ethanone has a molecular weight of 488.55 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-nitrophenyl)ethanone is sourced from PubChem (CID 46075998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).