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

C21H26FN3O3 — CID 25456279

IUPACethyl (3S)-1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(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/t21-/m0/s1
InChIKeyATYKNHBRKXNUAU-NRFANRHFSA-N
MW387.46 g/mol
LogP3.07
Rot. Bonds6

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

ethyl (3S)-1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 25456279) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl (3S)-1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID25456279
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Nameethyl (3S)-1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(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/t21-/m0/s1
InChIKeyATYKNHBRKXNUAU-NRFANRHFSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate (CID 25456279) is ethyl (3S)-1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)c2cnn(CC)c2)C1.
What is the InChIKey of ethyl (3S)-1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is ATYKNHBRKXNUAU-NRFANRHFSA-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/t21-/m0/s1.
What are the key properties of ethyl (3S)-1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
ethyl (3S)-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 (3S)-1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 25456279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).