tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate

C19H25N3O2 — CID 122643880

IUPACtert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnn2-c2ccccc2)CC1
InChIInChI=1S/C19H25N3O2/c1-19(2,3)24-18(23)21-13-10-15(11-14-21)17-9-12-20-22(17)16-7-5-4-6-8-16/h4-9,12,15H,10-11,13-14H2,1-3H3
InChIKeyISXQKUXUKBTUAU-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.99
Rot. Bonds2

About tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate

tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate (PubChem CID 122643880) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate
PubChem CID122643880
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Nametert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnn2-c2ccccc2)CC1
InChIInChI=1S/C19H25N3O2/c1-19(2,3)24-18(23)21-13-10-15(11-14-21)17-9-12-20-22(17)16-7-5-4-6-8-16/h4-9,12,15H,10-11,13-14H2,1-3H3
InChIKeyISXQKUXUKBTUAU-UHFFFAOYSA-N
XLogP3.99
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-[2-(2-methylphenyl)pyrazol-3-yl]azocane-1-carboxylate
CID 168971846
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate
CID 144864282
tert-butyl 4-(3-phenylpyrazin-2-yl)piperidine-1-carboxylate
CID 58547634
tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane
CID 177339560
tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 118166974
lithium tert-butyl 4-phenylpiperidine-1-carboxylate
CID 146509174
1-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 67976230
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
3,3,3-trifluoro-2-hydroxy-1-[4-[2-(4-methoxyphenyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 118167076
(2R)-1-[4-[2-(3-chlorophenyl)pyrazol-3-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 118182694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate (CID 122643880) is tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccnn2-c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate?
The InChIKey is ISXQKUXUKBTUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-19(2,3)24-18(23)21-13-10-15(11-14-21)17-9-12-20-22(17)16-7-5-4-6-8-16/h4-9,12,15H,10-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate?
tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 122643880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).