[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

C25H27N3O3 — CID 7211177

IUPAC[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)C1
InChIInChI=1S/C25H27N3O3/c1-18-13-19(2)16-27(15-18)24(29)17-31-25(30)23-14-22(20-9-5-3-6-10-20)26-28(23)21-11-7-4-8-12-21/h3-12,14,18-19H,13,15-17H2,1-2H3/t18-,19-/m1/s1
InChIKeyPDNITYQQFAWZRV-RTBURBONSA-N
MW417.51 g/mol
LogP4.20
Rot. Bonds5

About [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (PubChem CID 7211177) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
PubChem CID7211177
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)C1
InChIInChI=1S/C25H27N3O3/c1-18-13-19(2)16-27(15-18)24(29)17-31-25(30)23-14-22(20-9-5-3-6-10-20)26-28(23)21-11-7-4-8-12-21/h3-12,14,18-19H,13,15-17H2,1-2H3/t18-,19-/m1/s1
InChIKeyPDNITYQQFAWZRV-RTBURBONSA-N
XLogP4.20
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 7211200
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 7211160
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2414759
[2-[benzyl(methyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 18273670
[2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2400676
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617430
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2491309
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583298
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204672
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 2096325
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780545
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780546

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (CID 7211177) is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.
What is the SMILES notation for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The canonical SMILES for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)C1.
What is the InChIKey of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The InChIKey is PDNITYQQFAWZRV-RTBURBONSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-18-13-19(2)16-27(15-18)24(29)17-31-25(30)23-14-22(20-9-5-3-6-10-20)26-28(23)21-11-7-4-8-12-21/h3-12,14,18-19H,13,15-17H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is sourced from PubChem (CID 7211177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).