tert-butyl 4-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate

C26H31N3O2 — CID 169043353

IUPACtert-butyl 4-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2ccc(-c3cccc(-c4ccccc4)c3)n2)CC1
InChIInChI=1S/C26H31N3O2/c1-26(2,3)31-25(30)28-15-12-20(13-16-28)19-29-17-14-24(27-29)23-11-7-10-22(18-23)21-8-5-4-6-9-21/h4-11,14,17-18,20H,12-13,15-16,19H2,1-3H3
InChIKeyVSIBLAPMQHIWPB-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.86
Rot. Bonds4

About tert-butyl 4-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 169043353) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl 4-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID169043353
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Nametert-butyl 4-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2ccc(-c3cccc(-c4ccccc4)c3)n2)CC1
InChIInChI=1S/C26H31N3O2/c1-26(2,3)31-25(30)28-15-12-20(13-16-28)19-29-17-14-24(27-29)23-11-7-10-22(18-23)21-8-5-4-6-9-21/h4-11,14,17-18,20H,12-13,15-16,19H2,1-3H3
InChIKeyVSIBLAPMQHIWPB-UHFFFAOYSA-N
XLogP5.86
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 168965076
tert-butyl 4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]piperidine-1-carboxylate
CID 165142044
tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 165142189
tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 154791970
2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid
CID 171362114
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl (4R)-3,3-dimethyl-4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]piperidine-1-carboxylate
CID 167460415
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl 4-[2-(N-ethylanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 52775607
tert-butyl 4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidine-1-carboxylate;ethane
CID 166113013

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate (CID 169043353) is tert-butyl 4-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2ccc(-c3cccc(-c4ccccc4)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is VSIBLAPMQHIWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-26(2,3)31-25(30)28-15-12-20(13-16-28)19-29-17-14-24(27-29)23-11-7-10-22(18-23)21-8-5-4-6-9-21/h4-11,14,17-18,20H,12-13,15-16,19H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169043353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).