ethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate

C18H23N3O3 — CID 172783189

IUPACethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate
SMILESCCOC(=O)CC(C)=Nc1cc(C)nn1Cc1ccc(OC)cc1
InChIInChI=1S/C18H23N3O3/c1-5-24-18(22)11-13(2)19-17-10-14(3)20-21(17)12-15-6-8-16(23-4)9-7-15/h6-10H,5,11-12H2,1-4H3
InChIKeyONOTUMOIQFUVCG-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.29
Rot. Bonds7

About ethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate

ethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate (PubChem CID 172783189) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate
PubChem CID172783189
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nameethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate
SMILESCCOC(=O)CC(C)=Nc1cc(C)nn1Cc1ccc(OC)cc1
InChIInChI=1S/C18H23N3O3/c1-5-24-18(22)11-13(2)19-17-10-14(3)20-21(17)12-15-6-8-16(23-4)9-7-15/h6-10H,5,11-12H2,1-4H3
InChIKeyONOTUMOIQFUVCG-UHFFFAOYSA-N
XLogP3.29
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate?
The IUPAC name of ethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate (CID 172783189) is ethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate.
What is the SMILES notation for ethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate?
The canonical SMILES for ethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate is CCOC(=O)CC(C)=Nc1cc(C)nn1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate?
The InChIKey is ONOTUMOIQFUVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-5-24-18(22)11-13(2)19-17-10-14(3)20-21(17)12-15-6-8-16(23-4)9-7-15/h6-10H,5,11-12H2,1-4H3.
What are the key properties of ethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate?
ethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate has a molecular weight of 329.40 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate is sourced from PubChem (CID 172783189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).