ethyl 2-[[4-[(4-chlorophenyl)-(2-methylpyrazol-3-yl)methoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate

C25H29ClN4O3 — CID 89474874

IUPACethyl 2-[[4-[(4-chlorophenyl)-(2-methylpyrazol-3-yl)methoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN2CCC(OC(c3ccc(Cl)cc3)c3ccnn3C)CC2)c1
InChIInChI=1S/C25H29ClN4O3/c1-3-32-25(31)19-8-12-27-21(16-19)17-30-14-10-22(11-15-30)33-24(23-9-13-28-29(23)2)18-4-6-20(26)7-5-18/h4-9,12-13,16,22,24H,3,10-11,14-15,17H2,1-2H3
InChIKeySZKFOQJVSGRIDW-UHFFFAOYSA-N
MW468.99 g/mol
LogP4.42
Rot. Bonds8

About ethyl 2-[[4-[(4-chlorophenyl)-(2-methylpyrazol-3-yl)methoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate

ethyl 2-[[4-[(4-chlorophenyl)-(2-methylpyrazol-3-yl)methoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate (PubChem CID 89474874) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is ethyl 2-[[4-[(4-chlorophenyl)-(2-methylpyrazol-3-yl)methoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(4-chlorophenyl)-(2-methylpyrazol-3-yl)methoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate
PubChem CID89474874
Molecular FormulaC25H29ClN4O3
Molecular Weight468.99 g/mol
Exact Mass468.19
IUPAC Nameethyl 2-[[4-[(4-chlorophenyl)-(2-methylpyrazol-3-yl)methoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN2CCC(OC(c3ccc(Cl)cc3)c3ccnn3C)CC2)c1
InChIInChI=1S/C25H29ClN4O3/c1-3-32-25(31)19-8-12-27-21(16-19)17-30-14-10-22(11-15-30)33-24(23-9-13-28-29(23)2)18-4-6-20(26)7-5-18/h4-9,12-13,16,22,24H,3,10-11,14-15,17H2,1-2H3
InChIKeySZKFOQJVSGRIDW-UHFFFAOYSA-N
XLogP4.42
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(4-chlorophenyl)-(2-methylpyrazol-3-yl)methoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[4-[(4-chlorophenyl)-(2-methylpyrazol-3-yl)methoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate (CID 89474874) is ethyl 2-[[4-[(4-chlorophenyl)-(2-methylpyrazol-3-yl)methoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(4-chlorophenyl)-(2-methylpyrazol-3-yl)methoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(4-chlorophenyl)-(2-methylpyrazol-3-yl)methoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(CN2CCC(OC(c3ccc(Cl)cc3)c3ccnn3C)CC2)c1.
What is the InChIKey of ethyl 2-[[4-[(4-chlorophenyl)-(2-methylpyrazol-3-yl)methoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate?
The InChIKey is SZKFOQJVSGRIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3/c1-3-32-25(31)19-8-12-27-21(16-19)17-30-14-10-22(11-15-30)33-24(23-9-13-28-29(23)2)18-4-6-20(26)7-5-18/h4-9,12-13,16,22,24H,3,10-11,14-15,17H2,1-2H3.
What are the key properties of ethyl 2-[[4-[(4-chlorophenyl)-(2-methylpyrazol-3-yl)methoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate?
ethyl 2-[[4-[(4-chlorophenyl)-(2-methylpyrazol-3-yl)methoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate has a molecular weight of 468.99 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(4-chlorophenyl)-(2-methylpyrazol-3-yl)methoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 89474874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).