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

C17H18ClN3O3 — CID 86919843

IUPACmethyl 1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C17H18ClN3O3/c1-24-17(23)15-4-2-3-9-21(15)16(22)14-10-13(19-20-14)11-5-7-12(18)8-6-11/h5-8,10,15H,2-4,9H2,1H3,(H,19,20)
InChIKeyLOZPEWMWBGUWOZ-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.90
Rot. Bonds3

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

methyl 1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-2-carboxylate (PubChem CID 86919843) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is methyl 1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-2-carboxylate
PubChem CID86919843
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Namemethyl 1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C17H18ClN3O3/c1-24-17(23)15-4-2-3-9-21(15)16(22)14-10-13(19-20-14)11-5-7-12(18)8-6-11/h5-8,10,15H,2-4,9H2,1H3,(H,19,20)
InChIKeyLOZPEWMWBGUWOZ-UHFFFAOYSA-N
XLogP2.90
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 94074907
methyl 1-(5-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 51076036
methyl 1-(2-chlorobenzoyl)piperidine-2-carboxylate
CID 115280036
methyl (2R)-1-(3,5-dichlorobenzoyl)piperidine-2-carboxylate
CID 79833341
methyl (2R)-1-(5-chloro-2-methoxybenzoyl)piperidine-2-carboxylate
CID 79835628
(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid
CID 97274526
methyl (2R)-1-(2,6-dichlorobenzoyl)piperidine-2-carboxylate
CID 115535937
methyl 1-(2,6-dichlorobenzoyl)piperidine-2-carboxylate
CID 115535683
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 166209849
methyl 1-(4-amino-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate
CID 61107734
methyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate
CID 80975441
methyl (2R)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylate
CID 79833940

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-2-carboxylate (CID 86919843) is methyl 1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of methyl 1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-2-carboxylate?
The InChIKey is LOZPEWMWBGUWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-24-17(23)15-4-2-3-9-21(15)16(22)14-10-13(19-20-14)11-5-7-12(18)8-6-11/h5-8,10,15H,2-4,9H2,1H3,(H,19,20).
What are the key properties of methyl 1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-2-carboxylate?
methyl 1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-2-carboxylate has a molecular weight of 347.80 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-2-carboxylate is sourced from PubChem (CID 86919843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).