ethyl 1-[2-(hydroxymethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylate

C15H18N2O4 — CID 11369769

IUPACethyl 1-[2-(hydroxymethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2ccc(OC)cc2CO)n1
InChIInChI=1S/C15H18N2O4/c1-4-21-15(19)13-7-10(2)17(16-13)14-6-5-12(20-3)8-11(14)9-18/h5-8,18H,4,9H2,1-3H3
InChIKeyIWNBEQXGVNXFNC-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.86
Rot. Bonds5

About ethyl 1-[2-(hydroxymethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylate

ethyl 1-[2-(hydroxymethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylate (PubChem CID 11369769) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl 1-[2-(hydroxymethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(hydroxymethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylate
PubChem CID11369769
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Nameethyl 1-[2-(hydroxymethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2ccc(OC)cc2CO)n1
InChIInChI=1S/C15H18N2O4/c1-4-21-15(19)13-7-10(2)17(16-13)14-6-5-12(20-3)8-11(14)9-18/h5-8,18H,4,9H2,1-3H3
InChIKeyIWNBEQXGVNXFNC-UHFFFAOYSA-N
XLogP1.86
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(hydroxymethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[2-(hydroxymethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylate (CID 11369769) is ethyl 1-[2-(hydroxymethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(hydroxymethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(hydroxymethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(-c2ccc(OC)cc2CO)n1.
What is the InChIKey of ethyl 1-[2-(hydroxymethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is IWNBEQXGVNXFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-4-21-15(19)13-7-10(2)17(16-13)14-6-5-12(20-3)8-11(14)9-18/h5-8,18H,4,9H2,1-3H3.
What are the key properties of ethyl 1-[2-(hydroxymethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylate?
ethyl 1-[2-(hydroxymethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(hydroxymethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 11369769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).