ethane;(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-methyl-1,5-diphenylpyrazole-3-carboxylate

C31H45N3O2 — CID 165062421

IUPACethane;(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-methyl-1,5-diphenylpyrazole-3-carboxylate
SMILESCC.CC.Cc1c(C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H33N3O2.2C2H6/c1-19-23(25(31)32-22-17-26(2,3)29(6)27(4,5)18-22)28-30(21-15-11-8-12-16-21)24(19)20-13-9-7-10-14-20;2*1-2/h7-16,22H,17-18H2,1-6H3;2*1-2H3
InChIKeyRKMDGWXQWMNFRY-UHFFFAOYSA-N
MW491.72 g/mol
LogP7.71
Rot. Bonds4

About ethane;(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-methyl-1,5-diphenylpyrazole-3-carboxylate

ethane;(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-methyl-1,5-diphenylpyrazole-3-carboxylate (PubChem CID 165062421) has the molecular formula C31H45N3O2 and a molecular weight of 491.72 g/mol. Its IUPAC name is ethane;(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-methyl-1,5-diphenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethane;(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-methyl-1,5-diphenylpyrazole-3-carboxylate
PubChem CID165062421
Molecular FormulaC31H45N3O2
Molecular Weight491.72 g/mol
Exact Mass491.35
IUPAC Nameethane;(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-methyl-1,5-diphenylpyrazole-3-carboxylate
SMILESCC.CC.Cc1c(C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H33N3O2.2C2H6/c1-19-23(25(31)32-22-17-26(2,3)29(6)27(4,5)18-22)28-30(21-15-11-8-12-16-21)24(19)20-13-9-7-10-14-20;2*1-2/h7-16,22H,17-18H2,1-6H3;2*1-2H3
InChIKeyRKMDGWXQWMNFRY-UHFFFAOYSA-N
XLogP7.71
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 164738467
CID 164738467
CID 164738464
CID 164738464
ethane;(4-methyl-1,5-diphenylpyrazol-3-yl)-piperidin-1-ylmethanone
CID 171543540
ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate
CID 52951025
(1,2,2,6,6-pentamethylpiperidin-4-yl) 3-diphenylphosphanyl-2-methylpropanoate
CID 139986108
CID 102181242
CID 102181242
4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid
CID 59581391
(4-methyl-1,5-diphenylpyrazol-3-yl)methanol
CID 22832035
1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 66641410
5-(4-chlorophenyl)-4-methyl-1-phenyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 86271988
phenyl-(1,4,5-triphenylpyrazol-3-yl)methanone
CID 59163086
[1-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxycarbonyloxy-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 67852784

Frequently Asked Questions

What is the IUPAC name of ethane;(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-methyl-1,5-diphenylpyrazole-3-carboxylate?
The IUPAC name of ethane;(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-methyl-1,5-diphenylpyrazole-3-carboxylate (CID 165062421) is ethane;(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-methyl-1,5-diphenylpyrazole-3-carboxylate.
What is the SMILES notation for ethane;(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-methyl-1,5-diphenylpyrazole-3-carboxylate?
The canonical SMILES for ethane;(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-methyl-1,5-diphenylpyrazole-3-carboxylate is CC.CC.Cc1c(C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)nn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethane;(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-methyl-1,5-diphenylpyrazole-3-carboxylate?
The InChIKey is RKMDGWXQWMNFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2.2C2H6/c1-19-23(25(31)32-22-17-26(2,3)29(6)27(4,5)18-22)28-30(21-15-11-8-12-16-21)24(19)20-13-9-7-10-14-20;2*1-2/h7-16,22H,17-18H2,1-6H3;2*1-2H3.
What are the key properties of ethane;(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-methyl-1,5-diphenylpyrazole-3-carboxylate?
ethane;(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-methyl-1,5-diphenylpyrazole-3-carboxylate has a molecular weight of 491.72 g/mol, XLogP of 7.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-methyl-1,5-diphenylpyrazole-3-carboxylate is sourced from PubChem (CID 165062421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).