tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane

C28H36ClN3O2 — CID 177339560

IUPACtert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane
SMILESCC.Cc1c(C2CCN(C(=O)OC(C)(C)C)CC2)nn(-c2ccccc2)c1-c1cccc(Cl)c1
InChIInChI=1S/C26H30ClN3O2.C2H6/c1-18-23(19-13-15-29(16-14-19)25(31)32-26(2,3)4)28-30(22-11-6-5-7-12-22)24(18)20-9-8-10-21(27)17-20;1-2/h5-12,17,19H,13-16H2,1-4H3;1-2H3
InChIKeyMSCQAVQBXUXGAL-UHFFFAOYSA-N
MW482.07 g/mol
LogP7.64
Rot. Bonds3

About tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane

tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane (PubChem CID 177339560) has the molecular formula C28H36ClN3O2 and a molecular weight of 482.07 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane
PubChem CID177339560
Molecular FormulaC28H36ClN3O2
Molecular Weight482.07 g/mol
Exact Mass481.25
IUPAC Nametert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane
SMILESCC.Cc1c(C2CCN(C(=O)OC(C)(C)C)CC2)nn(-c2ccccc2)c1-c1cccc(Cl)c1
InChIInChI=1S/C26H30ClN3O2.C2H6/c1-18-23(19-13-15-29(16-14-19)25(31)32-26(2,3)4)28-30(22-11-6-5-7-12-22)24(18)20-9-8-10-21(27)17-20;1-2/h5-12,17,19H,13-16H2,1-4H3;1-2H3
InChIKeyMSCQAVQBXUXGAL-UHFFFAOYSA-N
XLogP7.64
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.07
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane (CID 177339560) is tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane is CC.Cc1c(C2CCN(C(=O)OC(C)(C)C)CC2)nn(-c2ccccc2)c1-c1cccc(Cl)c1.
What is the InChIKey of tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane?
The InChIKey is MSCQAVQBXUXGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2.C2H6/c1-18-23(19-13-15-29(16-14-19)25(31)32-26(2,3)4)28-30(22-11-6-5-7-12-22)24(18)20-9-8-10-21(27)17-20;1-2/h5-12,17,19H,13-16H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane?
tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane has a molecular weight of 482.07 g/mol, XLogP of 7.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 177339560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).