ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate

C18H22FN3O2 — CID 41315370

IUPACethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2cn[nH]c2-c2ccc(F)cc2)C1
InChIInChI=1S/C18H22FN3O2/c1-2-24-18(23)14-4-3-9-22(11-14)12-15-10-20-21-17(15)13-5-7-16(19)8-6-13/h5-8,10,14H,2-4,9,11-12H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyCDGBWVXPKPAPNM-AWEZNQCLSA-N
MW331.39 g/mol
LogP2.99
Rot. Bonds5

About ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate

ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate (PubChem CID 41315370) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
PubChem CID41315370
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Nameethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2cn[nH]c2-c2ccc(F)cc2)C1
InChIInChI=1S/C18H22FN3O2/c1-2-24-18(23)14-4-3-9-22(11-14)12-15-10-20-21-17(15)13-5-7-16(19)8-6-13/h5-8,10,14H,2-4,9,11-12H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyCDGBWVXPKPAPNM-AWEZNQCLSA-N
XLogP2.99
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
CID 41244131
1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxamide
CID 4528395
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl (3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 104794493
ethyl (3R)-1-(1H-indazol-6-ylmethyl)piperidine-3-carboxylate
CID 124568084
1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125464
ethyl (3R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 8533086
ethyl (3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 106995037
[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 77091978
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate (CID 41315370) is ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2cn[nH]c2-c2ccc(F)cc2)C1.
What is the InChIKey of ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate?
The InChIKey is CDGBWVXPKPAPNM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-2-24-18(23)14-4-3-9-22(11-14)12-15-10-20-21-17(15)13-5-7-16(19)8-6-13/h5-8,10,14H,2-4,9,11-12H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 41315370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).