methyl 1-[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]-3-methoxypiperidine-4-carboxylate

C18H20ClN3O5 — CID 166324384

IUPACmethyl 1-[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]-3-methoxypiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(=O)n(-c3ccc(Cl)cc3)[nH]2)CC1OC
InChIInChI=1S/C18H20ClN3O5/c1-26-15-10-21(8-7-13(15)18(25)27-2)17(24)14-9-16(23)22(20-14)12-5-3-11(19)4-6-12/h3-6,9,13,15,20H,7-8,10H2,1-2H3
InChIKeyHJTHAXRYTDAEGE-UHFFFAOYSA-N
MW393.83 g/mol
LogP1.47
Rot. Bonds4

About methyl 1-[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]-3-methoxypiperidine-4-carboxylate

methyl 1-[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]-3-methoxypiperidine-4-carboxylate (PubChem CID 166324384) has the molecular formula C18H20ClN3O5 and a molecular weight of 393.83 g/mol. Its IUPAC name is methyl 1-[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]-3-methoxypiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]-3-methoxypiperidine-4-carboxylate
PubChem CID166324384
Molecular FormulaC18H20ClN3O5
Molecular Weight393.83 g/mol
Exact Mass393.11
IUPAC Namemethyl 1-[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]-3-methoxypiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(=O)n(-c3ccc(Cl)cc3)[nH]2)CC1OC
InChIInChI=1S/C18H20ClN3O5/c1-26-15-10-21(8-7-13(15)18(25)27-2)17(24)14-9-16(23)22(20-14)12-5-3-11(19)4-6-12/h3-6,9,13,15,20H,7-8,10H2,1-2H3
InChIKeyHJTHAXRYTDAEGE-UHFFFAOYSA-N
XLogP1.47
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 9391181
(5-chloro-2-iodophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677669
methyl (2R)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 42261094
methyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate
CID 117022975
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl (3R,4R)-1-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate
CID 99830809
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-methoxypiperidin-1-yl)methanone
CID 56810856
methyl (3R,4R)-4-(4-chlorophenyl)sulfanyl-1-methylpiperidine-3-carboxylate
CID 14063145
dimethyl 3-hydroxypiperidine-1,4-dicarboxylate
CID 122573790
(5-chloro-2-nitrophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677692
2-(4-chlorophenyl)-5-(2,5-dihydroxyphenyl)-1H-pyrazol-3-one
CID 54508505
methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743307

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]-3-methoxypiperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]-3-methoxypiperidine-4-carboxylate (CID 166324384) is methyl 1-[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]-3-methoxypiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]-3-methoxypiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]-3-methoxypiperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2cc(=O)n(-c3ccc(Cl)cc3)[nH]2)CC1OC.
What is the InChIKey of methyl 1-[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]-3-methoxypiperidine-4-carboxylate?
The InChIKey is HJTHAXRYTDAEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5/c1-26-15-10-21(8-7-13(15)18(25)27-2)17(24)14-9-16(23)22(20-14)12-5-3-11(19)4-6-12/h3-6,9,13,15,20H,7-8,10H2,1-2H3.
What are the key properties of methyl 1-[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]-3-methoxypiperidine-4-carboxylate?
methyl 1-[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]-3-methoxypiperidine-4-carboxylate has a molecular weight of 393.83 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]-3-methoxypiperidine-4-carboxylate is sourced from PubChem (CID 166324384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).