tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate

C20H26FN3O2 — CID 144864282

IUPACtert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccnn1-c1ccc(F)cc1
InChIInChI=1S/C20H26FN3O2/c1-14-13-23(19(25)26-20(2,3)4)12-10-17(14)18-9-11-22-24(18)16-7-5-15(21)6-8-16/h5-9,11,14,17H,10,12-13H2,1-4H3/t14?,17-/m0/s1
InChIKeyZVEDRWLJWXUDFI-JRZJBTRGSA-N
MW359.45 g/mol
LogP4.37
Rot. Bonds2

About tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate

tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate (PubChem CID 144864282) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate
PubChem CID144864282
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Nametert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccnn1-c1ccc(F)cc1
InChIInChI=1S/C20H26FN3O2/c1-14-13-23(19(25)26-20(2,3)4)12-10-17(14)18-9-11-22-24(18)16-7-5-15(21)6-8-16/h5-9,11,14,17H,10,12-13H2,1-4H3/t14?,17-/m0/s1
InChIKeyZVEDRWLJWXUDFI-JRZJBTRGSA-N
XLogP4.37
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(4,6-difluorocyclohexa-2,4-dien-1-yl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate
CID 163700883
2,2,2-trifluoro-1-[(3S,4S)-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]-3-methylpiperidin-1-yl]ethanone
CID 130387984
tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate
CID 122643880
(2R)-1-[(3S,4S)-4-[2-(4-chlorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 118167127
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
1-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 67976230
4-[5-[(3S,4S)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile
CID 118167024
4-[5-[3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile
CID 123227617
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
tert-butyl (3R,4R)-4-(4-fluoroanilino)-3-methylpiperidine-1-carboxylate
CID 169123473
tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate
CID 86604441
tert-butyl 4-[4-fluoro-2-(5-fluoro-2-pyridinyl)-1H-imidazol-5-yl]-3-methylpiperidine-1-carboxylate
CID 176706598

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate (CID 144864282) is tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccnn1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate?
The InChIKey is ZVEDRWLJWXUDFI-JRZJBTRGSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-14-13-23(19(25)26-20(2,3)4)12-10-17(14)18-9-11-22-24(18)16-7-5-15(21)6-8-16/h5-9,11,14,17H,10,12-13H2,1-4H3/t14?,17-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate?
tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 144864282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).