[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

C23H24N6O5 — CID 55704082

IUPAC[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cn2)n1
InChIInChI=1S/C23H24N6O5/c1-16-13-17(2)28(25-16)21-8-3-18(14-24-21)23(31)34-15-22(30)27-11-9-26(10-12-27)19-4-6-20(7-5-19)29(32)33/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeySXNACELNIRPENC-UHFFFAOYSA-N
MW464.48 g/mol
LogP2.30
Rot. Bonds6

About [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (PubChem CID 55704082) has the molecular formula C23H24N6O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
PubChem CID55704082
Molecular FormulaC23H24N6O5
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cn2)n1
InChIInChI=1S/C23H24N6O5/c1-16-13-17(2)28(25-16)21-8-3-18(14-24-21)23(31)34-15-22(30)27-11-9-26(10-12-27)19-4-6-20(7-5-19)29(32)33/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeySXNACELNIRPENC-UHFFFAOYSA-N
XLogP2.30
TPSA123.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3,5-dimethylpyrazol-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyridine-3-carboxamide
CID 55668204
(2-oxo-2-propan-2-yloxyethyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704824
[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55917792
butyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55703799
2-(2,5-dimethylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2911845
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 30791483
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate
CID 24572577
[2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704701
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55705000
(4-methoxycarbonylphenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704944
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55645010

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (CID 55704082) is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cn2)n1.
What is the InChIKey of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The InChIKey is SXNACELNIRPENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O5/c1-16-13-17(2)28(25-16)21-8-3-18(14-24-21)23(31)34-15-22(30)27-11-9-26(10-12-27)19-4-6-20(7-5-19)29(32)33/h3-8,13-14H,9-12,15H2,1-2H3.
What are the key properties of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate has a molecular weight of 464.48 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 55704082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).