1-[[5-(4-chlorophenyl)-4,4-dimethyl-2-phenyl-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine

C27H36ClN3O — CID 72722683

IUPAC1-[[5-(4-chlorophenyl)-4,4-dimethyl-2-phenyl-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine
SMILESCC1(C)C(c2ccc(Cl)cc2)=NN(c2ccccc2)C1CON1C(C)(C)CCCC1(C)C
InChIInChI=1S/C27H36ClN3O/c1-25(2)17-10-18-26(3,4)31(25)32-19-23-27(5,6)24(20-13-15-21(28)16-14-20)29-30(23)22-11-8-7-9-12-22/h7-9,11-16,23H,10,17-19H2,1-6H3
InChIKeyKSADBEGHPGJYIB-UHFFFAOYSA-N
MW454.06 g/mol
LogP6.93
Rot. Bonds5

About 1-[[5-(4-chlorophenyl)-4,4-dimethyl-2-phenyl-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine

1-[[5-(4-chlorophenyl)-4,4-dimethyl-2-phenyl-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine (PubChem CID 72722683) has the molecular formula C27H36ClN3O and a molecular weight of 454.06 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)-4,4-dimethyl-2-phenyl-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)-4,4-dimethyl-2-phenyl-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine
PubChem CID72722683
Molecular FormulaC27H36ClN3O
Molecular Weight454.06 g/mol
Exact Mass453.25
IUPAC Name1-[[5-(4-chlorophenyl)-4,4-dimethyl-2-phenyl-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine
SMILESCC1(C)C(c2ccc(Cl)cc2)=NN(c2ccccc2)C1CON1C(C)(C)CCCC1(C)C
InChIInChI=1S/C27H36ClN3O/c1-25(2)17-10-18-26(3,4)31(25)32-19-23-27(5,6)24(20-13-15-21(28)16-14-20)29-30(23)22-11-8-7-9-12-22/h7-9,11-16,23H,10,17-19H2,1-6H3
InChIKeyKSADBEGHPGJYIB-UHFFFAOYSA-N
XLogP6.93
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.06
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)-4,4-dimethyl-2-phenyl-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine?
The IUPAC name of 1-[[5-(4-chlorophenyl)-4,4-dimethyl-2-phenyl-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine (CID 72722683) is 1-[[5-(4-chlorophenyl)-4,4-dimethyl-2-phenyl-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)-4,4-dimethyl-2-phenyl-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine?
The canonical SMILES for 1-[[5-(4-chlorophenyl)-4,4-dimethyl-2-phenyl-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine is CC1(C)C(c2ccc(Cl)cc2)=NN(c2ccccc2)C1CON1C(C)(C)CCCC1(C)C.
What is the InChIKey of 1-[[5-(4-chlorophenyl)-4,4-dimethyl-2-phenyl-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine?
The InChIKey is KSADBEGHPGJYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O/c1-25(2)17-10-18-26(3,4)31(25)32-19-23-27(5,6)24(20-13-15-21(28)16-14-20)29-30(23)22-11-8-7-9-12-22/h7-9,11-16,23H,10,17-19H2,1-6H3.
What are the key properties of 1-[[5-(4-chlorophenyl)-4,4-dimethyl-2-phenyl-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine?
1-[[5-(4-chlorophenyl)-4,4-dimethyl-2-phenyl-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine has a molecular weight of 454.06 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)-4,4-dimethyl-2-phenyl-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine is sourced from PubChem (CID 72722683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).