[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C20H23ClN4O4 — CID 8844863

IUPAC[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C20H23ClN4O4/c1-13-17(18(21)25(23-13)10-14-6-3-2-4-7-14)20(28)29-12-16(26)24-9-5-8-15(11-24)19(22)27/h2-4,6-7,15H,5,8-12H2,1H3,(H2,22,27)/t15-/m0/s1
InChIKeySOGRGQOZRMXBNC-HNNXBMFYSA-N
MW418.88 g/mol
LogP1.77
Rot. Bonds6

About [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 8844863) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID8844863
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C20H23ClN4O4/c1-13-17(18(21)25(23-13)10-14-6-3-2-4-7-14)20(28)29-12-16(26)24-9-5-8-15(11-24)19(22)27/h2-4,6-7,15H,5,8-12H2,1H3,(H2,22,27)/t15-/m0/s1
InChIKeySOGRGQOZRMXBNC-HNNXBMFYSA-N
XLogP1.77
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)piperidine-3-carboxamide
CID 95900961
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7557482
(2-morpholin-4-yl-2-oxoethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7557432
methyl 1-[2-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]oxyacetyl]piperidine-4-carboxylate
CID 41225686
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690894
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690895
[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 46814534
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 9228589
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9336636
[2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 24596952
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914061
[2-(azepan-1-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2637295

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 8844863) is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N1CCC[C@H](C(N)=O)C1.
What is the InChIKey of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is SOGRGQOZRMXBNC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c1-13-17(18(21)25(23-13)10-14-6-3-2-4-7-14)20(28)29-12-16(26)24-9-5-8-15(11-24)19(22)27/h2-4,6-7,15H,5,8-12H2,1H3,(H2,22,27)/t15-/m0/s1.
What are the key properties of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 418.88 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 8844863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).