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

C25H25FN6O4 — CID 42874621

IUPAC1-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCc2[nH]nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C1
InChIInChI=1S/C25H25FN6O4/c26-18-3-7-19(8-4-18)29-11-13-30(14-12-29)25(34)24-21-16-31(10-9-22(21)27-28-24)23(33)15-17-1-5-20(6-2-17)32(35)36/h1-8H,9-16H2,(H,27,28)
InChIKeyFAUDGPGKKXGVAF-UHFFFAOYSA-N
MW492.51 g/mol
LogP2.55
Rot. Bonds5

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

1-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 42874621) has the molecular formula C25H25FN6O4 and a molecular weight of 492.51 g/mol. Its IUPAC name is 1-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenyl)ethanone
PubChem CID42874621
Molecular FormulaC25H25FN6O4
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Name1-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCc2[nH]nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C1
InChIInChI=1S/C25H25FN6O4/c26-18-3-7-19(8-4-18)29-11-13-30(14-12-29)25(34)24-21-16-31(10-9-22(21)27-28-24)23(33)15-17-1-5-20(6-2-17)32(35)36/h1-8H,9-16H2,(H,27,28)
InChIKeyFAUDGPGKKXGVAF-UHFFFAOYSA-N
XLogP2.55
TPSA115.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 52.55
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-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-methoxyphenyl)ethanone
CID 46076126
N-cyclopropyl-5-[2-(4-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 42874572
N-(2-methylpropyl)-5-[2-(4-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46075916
(3,5-dimethylphenyl)-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 46076122
2-(3-methylphenyl)-1-[3-(4-phenylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 46076144
N-(furan-2-ylmethyl)-5-[2-(4-nitrophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 42876340
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone
CID 42874623
1-[3-(4-benzylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenyl)ethanone
CID 46075998
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
N-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-fluorophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 42874683
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
(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9160956

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 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) is 1-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenyl)ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCc2[nH]nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C1.
What is the InChIKey of 1-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is FAUDGPGKKXGVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4/c26-18-3-7-19(8-4-18)29-11-13-30(14-12-29)25(34)24-21-16-31(10-9-22(21)27-28-24)23(33)15-17-1-5-20(6-2-17)32(35)36/h1-8H,9-16H2,(H,27,28).
What are the key properties of 1-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenyl)ethanone?
1-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 492.51 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 42874621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).