ethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate

C18H20ClN3O3 — CID 46920428

IUPACethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3cccc(Cl)c3)n[nH]2)C1
InChIInChI=1S/C18H20ClN3O3/c1-2-25-18(24)13-6-4-8-22(11-13)17(23)16-10-15(20-21-16)12-5-3-7-14(19)9-12/h3,5,7,9-10,13H,2,4,6,8,11H2,1H3,(H,20,21)
InChIKeyJBGOFBDFDOYACV-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.15
Rot. Bonds4

About ethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate

ethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 46920428) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is ethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
PubChem CID46920428
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Nameethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3cccc(Cl)c3)n[nH]2)C1
InChIInChI=1S/C18H20ClN3O3/c1-2-25-18(24)13-6-4-8-22(11-13)17(23)16-10-15(20-21-16)12-5-3-7-14(19)9-12/h3,5,7,9-10,13H,2,4,6,8,11H2,1H3,(H,20,21)
InChIKeyJBGOFBDFDOYACV-UHFFFAOYSA-N
XLogP3.15
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 51939226
[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 46446368
azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 46920429
ethyl 1-[2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-3-carboxylate
CID 42922757
ethyl 1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 20918297
1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylic acid
CID 154743582
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
(3-ethoxypiperidin-1-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 47911164
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
ethyl 1-[1-(4-chlorophenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42754580
ethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 46139157
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate (CID 46920428) is ethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(-c3cccc(Cl)c3)n[nH]2)C1.
What is the InChIKey of ethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is JBGOFBDFDOYACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-2-25-18(24)13-6-4-8-22(11-13)17(23)16-10-15(20-21-16)12-5-3-7-14(19)9-12/h3,5,7,9-10,13H,2,4,6,8,11H2,1H3,(H,20,21).
What are the key properties of ethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 361.83 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46920428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).