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

C20H24ClN3O3 — CID 24791383

IUPACethyl 3-[(3-chlorophenyl)methyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C)[nH]n2)C1
InChIInChI=1S/C20H24ClN3O3/c1-3-27-19(26)20(12-15-6-4-7-16(21)11-15)8-5-9-24(13-20)18(25)17-10-14(2)22-23-17/h4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3,(H,22,23)
InChIKeyDXOCSGFLBJDFDB-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.40
Rot. Bonds5

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

ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate (PubChem CID 24791383) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-chlorophenyl)methyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate
PubChem CID24791383
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Nameethyl 3-[(3-chlorophenyl)methyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C)[nH]n2)C1
InChIInChI=1S/C20H24ClN3O3/c1-3-27-19(26)20(12-15-6-4-7-16(21)11-15)8-5-9-24(13-20)18(25)17-10-14(2)22-23-17/h4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3,(H,22,23)
InChIKeyDXOCSGFLBJDFDB-UHFFFAOYSA-N
XLogP3.40
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate (CID 24791383) is ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C)[nH]n2)C1.
What is the InChIKey of ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is DXOCSGFLBJDFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-3-27-19(26)20(12-15-6-4-7-16(21)11-15)8-5-9-24(13-20)18(25)17-10-14(2)22-23-17/h4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3,(H,22,23).
What are the key properties of ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate?
ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 389.88 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 24791383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).