ethyl 1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidine-4-carboxylate

C13H18ClN3O3 — CID 4592879

IUPACethyl 1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2nn(C)cc2Cl)CC1
InChIInChI=1S/C13H18ClN3O3/c1-3-20-13(19)9-4-6-17(7-5-9)12(18)11-10(14)8-16(2)15-11/h8-9H,3-7H2,1-2H3
InChIKeyJLPWRMOSRFTTLT-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.49
Rot. Bonds3

About ethyl 1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidine-4-carboxylate

ethyl 1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidine-4-carboxylate (PubChem CID 4592879) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is ethyl 1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidine-4-carboxylate
PubChem CID4592879
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Nameethyl 1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2nn(C)cc2Cl)CC1
InChIInChI=1S/C13H18ClN3O3/c1-3-20-13(19)9-4-6-17(7-5-9)12(18)11-10(14)8-16(2)15-11/h8-9H,3-7H2,1-2H3
InChIKeyJLPWRMOSRFTTLT-UHFFFAOYSA-N
XLogP1.49
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)piperidine
CID 831977
(4-Chloro-2-methylpyrazol-3-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 6464556
ethyl 4-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinecarboxylate
CID 842664
4-Chloro-1-methylpyrazol-5-yl 2-methylpiperidyl ketone
CID 3569167
(4-Chloro-2-methylpyrazol-3-yl)-(4-propylpiperazin-1-yl)methanone
CID 6466398
US11142526, Example 120
CID 137533198
(4-Chloro-2-methylpyrazol-3-yl)-morpholin-4-ylmethanone
CID 6470292
4-chloro-1-ethyl-N~3~-methyl-N~3~-[(4-methyltetrahydro-2H-pyran-4-yl)methyl]-1H-pyrazole-3-carboxamide
CID 71686934
(3R*,4S*)-1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-3,4-dimethylpiperidin-4-ol
CID 70723069
9-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72871895
7-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-1-oxa-7-azaspiro[3.5]nonane
CID 77093919
4-chloro-1-ethyl-N-(1-methylpiperidin-4-yl)-N-[[(3R)-oxolan-3-yl]methyl]pyrazole-3-carboxamide
CID 99739945

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidine-4-carboxylate (CID 4592879) is ethyl 1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2nn(C)cc2Cl)CC1.
What is the InChIKey of ethyl 1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is JLPWRMOSRFTTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-3-20-13(19)9-4-6-17(7-5-9)12(18)11-10(14)8-16(2)15-11/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidine-4-carboxylate?
ethyl 1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 299.76 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 4592879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).