[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C22H28ClN3O3 — CID 7690895

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)OCC(=O)N3C[C@@H](C)C[C@H](C)C3)c2Cl)cc1
InChIInChI=1S/C22H28ClN3O3/c1-14-5-7-18(8-6-14)12-26-21(23)20(17(4)24-26)22(28)29-13-19(27)25-10-15(2)9-16(3)11-25/h5-8,15-16H,9-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyUENIPDJKSUBEEH-HOTGVXAUSA-N
MW417.94 g/mol
LogP3.86
Rot. Bonds5

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 7690895) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID7690895
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)OCC(=O)N3C[C@@H](C)C[C@H](C)C3)c2Cl)cc1
InChIInChI=1S/C22H28ClN3O3/c1-14-5-7-18(8-6-14)12-26-21(23)20(17(4)24-26)22(28)29-13-19(27)25-10-15(2)9-16(3)11-25/h5-8,15-16H,9-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyUENIPDJKSUBEEH-HOTGVXAUSA-N
XLogP3.86
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690894
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7557482
methyl 1-[2-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]oxyacetyl]piperidine-4-carboxylate
CID 41225686
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355663
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690831
[2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690840
[2-[di(propan-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355660
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691017
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 42903548
(2-morpholin-4-yl-2-oxoethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7557432
[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355652
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8844863

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 7690895) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)N3C[C@@H](C)C[C@H](C)C3)c2Cl)cc1.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is UENIPDJKSUBEEH-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-14-5-7-18(8-6-14)12-26-21(23)20(17(4)24-26)22(28)29-13-19(27)25-10-15(2)9-16(3)11-25/h5-8,15-16H,9-13H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 417.94 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 7690895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).