ethyl 2-[methyl-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]amino]acetate

C22H25N3O3 — CID 23724044

IUPACethyl 2-[methyl-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]amino]acetate
SMILESCCOC(=O)CN(C)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H25N3O3/c1-4-27-21(26)16-24(2)14-18-15-25(3)23-22(18)17-10-12-20(13-11-17)28-19-8-6-5-7-9-19/h5-13,15H,4,14,16H2,1-3H3
InChIKeyKLBYQTHKSQRTQE-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.87
Rot. Bonds8

About ethyl 2-[methyl-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]amino]acetate

ethyl 2-[methyl-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]amino]acetate (PubChem CID 23724044) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl 2-[methyl-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]amino]acetate
PubChem CID23724044
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Nameethyl 2-[methyl-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]amino]acetate
SMILESCCOC(=O)CN(C)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H25N3O3/c1-4-27-21(26)16-24(2)14-18-15-25(3)23-22(18)17-10-12-20(13-11-17)28-19-8-6-5-7-9-19/h5-13,15H,4,14,16H2,1-3H3
InChIKeyKLBYQTHKSQRTQE-UHFFFAOYSA-N
XLogP3.87
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]amino]acetate?
The IUPAC name of ethyl 2-[methyl-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]amino]acetate (CID 23724044) is ethyl 2-[methyl-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[methyl-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-[methyl-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]amino]acetate is CCOC(=O)CN(C)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethyl 2-[methyl-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]amino]acetate?
The InChIKey is KLBYQTHKSQRTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-4-27-21(26)16-24(2)14-18-15-25(3)23-22(18)17-10-12-20(13-11-17)28-19-8-6-5-7-9-19/h5-13,15H,4,14,16H2,1-3H3.
What are the key properties of ethyl 2-[methyl-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]amino]acetate?
ethyl 2-[methyl-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]amino]acetate has a molecular weight of 379.46 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]amino]acetate is sourced from PubChem (CID 23724044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).