ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate

C20H26ClN3O2 — CID 45196393

IUPACethyl 3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(Cc2cnn(C)c2)C1
InChIInChI=1S/C20H26ClN3O2/c1-3-26-19(25)20(11-16-6-4-7-18(21)10-16)8-5-9-24(15-20)14-17-12-22-23(2)13-17/h4,6-7,10,12-13H,3,5,8-9,11,14-15H2,1-2H3
InChIKeyTWSUHTKCWCVAGR-UHFFFAOYSA-N
MW375.90 g/mol
LogP3.46
Rot. Bonds6

About ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate

ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate (PubChem CID 45196393) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate
PubChem CID45196393
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC Nameethyl 3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(Cc2cnn(C)c2)C1
InChIInChI=1S/C20H26ClN3O2/c1-3-26-19(25)20(11-16-6-4-7-18(21)10-16)8-5-9-24(15-20)14-17-12-22-23(2)13-17/h4,6-7,10,12-13H,3,5,8-9,11,14-15H2,1-2H3
InChIKeyTWSUHTKCWCVAGR-UHFFFAOYSA-N
XLogP3.46
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate (CID 45196393) is ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(Cc2cnn(C)c2)C1.
What is the InChIKey of ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate?
The InChIKey is TWSUHTKCWCVAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2/c1-3-26-19(25)20(11-16-6-4-7-18(21)10-16)8-5-9-24(15-20)14-17-12-22-23(2)13-17/h4,6-7,10,12-13H,3,5,8-9,11,14-15H2,1-2H3.
What are the key properties of ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate?
ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate has a molecular weight of 375.90 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 45196393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).