ethyl 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylate

C21H29N3O5 — CID 20784931

IUPACethyl 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)cc1CNCc1ccc(OC)cc1OC
InChIInChI=1S/C21H29N3O5/c1-4-28-21(25)20-16(14-24(23-20)19-7-5-6-10-29-19)13-22-12-15-8-9-17(26-2)11-18(15)27-3/h8-9,11,14,19,22H,4-7,10,12-13H2,1-3H3
InChIKeyLOLINFFFQIIYMM-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.07
Rot. Bonds9

About ethyl 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylate

ethyl 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylate (PubChem CID 20784931) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylate
PubChem CID20784931
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nameethyl 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)cc1CNCc1ccc(OC)cc1OC
InChIInChI=1S/C21H29N3O5/c1-4-28-21(25)20-16(14-24(23-20)19-7-5-6-10-29-19)13-22-12-15-8-9-17(26-2)11-18(15)27-3/h8-9,11,14,19,22H,4-7,10,12-13H2,1-3H3
InChIKeyLOLINFFFQIIYMM-UHFFFAOYSA-N
XLogP3.07
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylate (CID 20784931) is ethyl 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylate is CCOC(=O)c1nn(C2CCCCO2)cc1CNCc1ccc(OC)cc1OC.
What is the InChIKey of ethyl 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylate?
The InChIKey is LOLINFFFQIIYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-4-28-21(25)20-16(14-24(23-20)19-7-5-6-10-29-19)13-22-12-15-8-9-17(26-2)11-18(15)27-3/h8-9,11,14,19,22H,4-7,10,12-13H2,1-3H3.
What are the key properties of ethyl 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylate?
ethyl 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2,4-dimethoxyphenyl)methylamino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 20784931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).