ethyl 1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

C21H26FN3O3 — CID 45198201

IUPACethyl 1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)c2cnn(CC)c2)C1
InChIInChI=1S/C21H26FN3O3/c1-3-25-14-17(13-23-25)19(26)24-11-7-10-21(15-24,20(27)28-4-2)12-16-8-5-6-9-18(16)22/h5-6,8-9,13-14H,3-4,7,10-12,15H2,1-2H3
InChIKeyATYKNHBRKXNUAU-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.07
Rot. Bonds6

About ethyl 1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

ethyl 1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 45198201) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl 1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID45198201
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Nameethyl 1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)c2cnn(CC)c2)C1
InChIInChI=1S/C21H26FN3O3/c1-3-25-14-17(13-23-25)19(26)24-11-7-10-21(15-24,20(27)28-4-2)12-16-8-5-6-9-18(16)22/h5-6,8-9,13-14H,3-4,7,10-12,15H2,1-2H3
InChIKeyATYKNHBRKXNUAU-UHFFFAOYSA-N
XLogP3.07
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16187284
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-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)-4-piperidinecarboxylate
CID 16190374
ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)piperidine-4-carboxylate
CID 16190624
ethyl 4-(3-phenylpropyl)-1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinecarboxylate
CID 16191387
ethyl 3-(3-chlorobenzyl)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinecarboxylate
CID 24790289
[1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-(2-methylbenzyl)-3-piperidinyl]methanol
CID 24792092
ethyl 3-benzyl-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate
CID 24817345
ethyl 1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-(2-phenylethyl)-4-piperidinecarboxylate
CID 16187322

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate (CID 45198201) is ethyl 1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)c2cnn(CC)c2)C1.
What is the InChIKey of ethyl 1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is ATYKNHBRKXNUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-3-25-14-17(13-23-25)19(26)24-11-7-10-21(15-24,20(27)28-4-2)12-16-8-5-6-9-18(16)22/h5-6,8-9,13-14H,3-4,7,10-12,15H2,1-2H3.
What are the key properties of ethyl 1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
ethyl 1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 45198201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).