ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate

C15H18N2O4 — CID 58832830

IUPACethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2cc(OC)ccc2O)n1
InChIInChI=1S/C15H18N2O4/c1-4-21-15(19)13-7-10(2)17(16-13)9-11-8-12(20-3)5-6-14(11)18/h5-8,18H,4,9H2,1-3H3
InChIKeyPSAFFMLMXGDXLL-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.13
Rot. Bonds5

About ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate

ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate (PubChem CID 58832830) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate
PubChem CID58832830
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Nameethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2cc(OC)ccc2O)n1
InChIInChI=1S/C15H18N2O4/c1-4-21-15(19)13-7-10(2)17(16-13)9-11-8-12(20-3)5-6-14(11)18/h5-8,18H,4,9H2,1-3H3
InChIKeyPSAFFMLMXGDXLL-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-(hydroxymethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylate
CID 11369769
ethyl 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 86688726
ethyl 5-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-3-carboxylate
CID 90351376
ethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
CID 144559590
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
ethyl 5-methyl-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
CID 144559744
ethyl 2-amino-3-(2-hydroxy-5-methoxyphenyl)propanoate
CID 62962945
ethyl 5-methyl-1-[(2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
CID 144559789
1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295044
diethyl 1-[[2-(methoxymethyl)phenyl]methyl]pyrazole-3,5-dicarboxylate
CID 167760051
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 50905377

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate (CID 58832830) is ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(Cc2cc(OC)ccc2O)n1.
What is the InChIKey of ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is PSAFFMLMXGDXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-4-21-15(19)13-7-10(2)17(16-13)9-11-8-12(20-3)5-6-14(11)18/h5-8,18H,4,9H2,1-3H3.
What are the key properties of ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate?
ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 58832830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).