methyl 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate

C23H32N4O3 — CID 14879865

IUPACmethyl 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2nc(C)cc2C)CC1
InChIInChI=1S/C23H32N4O3/c1-5-21(28)27(20-9-7-6-8-10-20)23(22(29)30-4)11-13-25(14-12-23)15-16-26-19(3)17-18(2)24-26/h6-10,17H,5,11-16H2,1-4H3
InChIKeyJPCDMCQCHBNLEW-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.95
Rot. Bonds7

About methyl 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate

methyl 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate (PubChem CID 14879865) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is methyl 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
PubChem CID14879865
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Namemethyl 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2nc(C)cc2C)CC1
InChIInChI=1S/C23H32N4O3/c1-5-21(28)27(20-9-7-6-8-10-20)23(22(29)30-4)11-13-25(14-12-23)15-16-26-19(3)17-18(2)24-26/h6-10,17H,5,11-16H2,1-4H3
InChIKeyJPCDMCQCHBNLEW-UHFFFAOYSA-N
XLogP2.95
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(Phenyl-propionyl-amino)-1-(2-pyrazol-1-yl-ethyl)-piperidine-4-carboxylic acid methyl ester
CID 14879862
N-[4-Methoxymethyl-1-(2-pyrazol-1-yl-ethyl)-piperidin-4-yl]-N-phenyl-propionamide
CID 14879863
methyl 1-[2-(3-methylpyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 14879864
N-[1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide
CID 14879866
methyl 1-[2-(4-iodopyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 14879867
N-[1-[2-(4-iodopyrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide
CID 14879868
methyl (3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)acetate
CID 16011808
Methyl 1-[2-[3-(4-fluorophenyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylate
CID 53592920
Methyl 1-[2-(3-phenylpyrazol-1-yl)acetyl]piperidine-4-carboxylate
CID 53605178
methyl 4-(2-fluoro-N-propanoylanilino)-1-(2-pyrazol-1-ylethyl)piperidine-4-carboxylate
CID 19772571
N-(2-fluorophenyl)-N-[4-(methoxymethyl)-1-(2-pyrazol-1-ylethyl)piperidin-4-yl]propanamide
CID 19772641
2-(4-Ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 71220819

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate (CID 14879865) is methyl 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate is CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2nc(C)cc2C)CC1.
What is the InChIKey of methyl 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The InChIKey is JPCDMCQCHBNLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-5-21(28)27(20-9-7-6-8-10-20)23(22(29)30-4)11-13-25(14-12-23)15-16-26-19(3)17-18(2)24-26/h6-10,17H,5,11-16H2,1-4H3.
What are the key properties of methyl 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
methyl 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate is sourced from PubChem (CID 14879865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).