ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

C22H30FN3O2 — CID 45171344

IUPACethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(Cc2cn(CC)nc2C)C1
InChIInChI=1S/C22H30FN3O2/c1-4-26-15-19(17(3)24-26)14-25-12-8-11-22(16-25,21(27)28-5-2)13-18-9-6-7-10-20(18)23/h6-7,9-10,15H,4-5,8,11-14,16H2,1-3H3
InChIKeySDXZDBDHTHHPBL-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.74
Rot. Bonds7

About ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 45171344) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID45171344
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Nameethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(Cc2cn(CC)nc2C)C1
InChIInChI=1S/C22H30FN3O2/c1-4-26-15-19(17(3)24-26)14-25-12-8-11-22(16-25,21(27)28-5-2)13-18-9-6-7-10-20(18)23/h6-7,9-10,15H,4-5,8,11-14,16H2,1-3H3
InChIKeySDXZDBDHTHHPBL-UHFFFAOYSA-N
XLogP3.74
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-morpholinyl)acetate
CID 16189986
5-[(3-Methylpyrazol-1-yl)methyl]-3,3-diphenyloxolan-2-one
CID 10359418
5-[(2,3-Dimethylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride
CID 10091339
5-[(2-Ethyl-3-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride
CID 10430889
ethyl 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16187284
ethyl 1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate
CID 16187571
ethyl 3-(2-methylbenzyl)-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinecarboxylate
CID 16187578
ethyl 3-benzyl-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxylate
CID 16187638
ethyl 3-benzyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxylate
CID 16188448
ethyl 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)-4-piperidinecarboxylate
CID 16188927
ethyl 1-[3-(1H-pyrazol-1-yl)propyl]-4-[2-(trifluoromethyl)benzyl]piperidine-4-carboxylate
CID 16189023
ethyl 1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate
CID 16189200

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate (CID 45171344) is ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2F)CCCN(Cc2cn(CC)nc2C)C1.
What is the InChIKey of ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is SDXZDBDHTHHPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-4-26-15-19(17(3)24-26)14-25-12-8-11-22(16-25,21(27)28-5-2)13-18-9-6-7-10-20(18)23/h6-7,9-10,15H,4-5,8,11-14,16H2,1-3H3.
What are the key properties of ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 45171344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).