1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one

C23H32N4O5 — CID 86881692

IUPAC1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
SMILESCOc1cc(CCC2CCN(C(=O)CCn3nc(C)c([N+](=O)[O-])c3C)CC2)cc(OC)c1
InChIInChI=1S/C23H32N4O5/c1-16-23(27(29)30)17(2)26(24-16)12-9-22(28)25-10-7-18(8-11-25)5-6-19-13-20(31-3)15-21(14-19)32-4/h13-15,18H,5-12H2,1-4H3
InChIKeyFFLPXFVFSZLVGJ-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.69
Rot. Bonds9

About 1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one

1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one (PubChem CID 86881692) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
PubChem CID86881692
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
SMILESCOc1cc(CCC2CCN(C(=O)CCn3nc(C)c([N+](=O)[O-])c3C)CC2)cc(OC)c1
InChIInChI=1S/C23H32N4O5/c1-16-23(27(29)30)17(2)26(24-16)12-9-22(28)25-10-7-18(8-11-25)5-6-19-13-20(31-3)15-21(14-19)32-4/h13-15,18H,5-12H2,1-4H3
InChIKeyFFLPXFVFSZLVGJ-UHFFFAOYSA-N
XLogP3.69
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119546989
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 17020847
1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
CID 119381813
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119493827
3-(3,5-dimethoxyphenyl)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119560882
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19558477
1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 55465695
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119652196
1-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119236154
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19558473
N-(2-aminoethyl)-1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119482394

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one (CID 86881692) is 1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one is COc1cc(CCC2CCN(C(=O)CCn3nc(C)c([N+](=O)[O-])c3C)CC2)cc(OC)c1.
What is the InChIKey of 1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is FFLPXFVFSZLVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-16-23(27(29)30)17(2)26(24-16)12-9-22(28)25-10-7-18(8-11-25)5-6-19-13-20(31-3)15-21(14-19)32-4/h13-15,18H,5-12H2,1-4H3.
What are the key properties of 1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 444.53 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 86881692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).