ethyl 1-[(2-hydroxyphenyl)methylamino]-3,5-dimethylpyrazole-4-carboxylate

C15H19N3O3 — CID 20590616

IUPACethyl 1-[(2-hydroxyphenyl)methylamino]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(NCc2ccccc2O)c1C
InChIInChI=1S/C15H19N3O3/c1-4-21-15(20)14-10(2)17-18(11(14)3)16-9-12-7-5-6-8-13(12)19/h5-8,16,19H,4,9H2,1-3H3
InChIKeyUWGBSVSGOUPZFH-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.13
Rot. Bonds5

About ethyl 1-[(2-hydroxyphenyl)methylamino]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[(2-hydroxyphenyl)methylamino]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 20590616) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 1-[(2-hydroxyphenyl)methylamino]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-hydroxyphenyl)methylamino]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID20590616
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nameethyl 1-[(2-hydroxyphenyl)methylamino]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(NCc2ccccc2O)c1C
InChIInChI=1S/C15H19N3O3/c1-4-21-15(20)14-10(2)17-18(11(14)3)16-9-12-7-5-6-8-13(12)19/h5-8,16,19H,4,9H2,1-3H3
InChIKeyUWGBSVSGOUPZFH-UHFFFAOYSA-N
XLogP2.13
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
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-amino-3,5-dimethylpyrazole-4-carboxylate
CID 70386750
ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate
CID 852512
diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate
CID 10664236
ethyl 2-amino-6-hydroxybenzoate
CID 70700315
ethyl 2-(bromomethyl)-6-hydroxybenzoate
CID 69031020
ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate
CID 171564003
diethyl pyrazolo[1,5-a]pyridine-2,3-dicarboxylate
CID 53487001
ethane;ethyl 2-(2-hydroxyphenyl)acetate
CID 153350759
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate
CID 14009054
2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid
CID 2740659
ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate
CID 10060925
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-hydroxyphenyl)methylamino]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(2-hydroxyphenyl)methylamino]-3,5-dimethylpyrazole-4-carboxylate (CID 20590616) is ethyl 1-[(2-hydroxyphenyl)methylamino]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-hydroxyphenyl)methylamino]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-hydroxyphenyl)methylamino]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(NCc2ccccc2O)c1C.
What is the InChIKey of ethyl 1-[(2-hydroxyphenyl)methylamino]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is UWGBSVSGOUPZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-21-15(20)14-10(2)17-18(11(14)3)16-9-12-7-5-6-8-13(12)19/h5-8,16,19H,4,9H2,1-3H3.
What are the key properties of ethyl 1-[(2-hydroxyphenyl)methylamino]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[(2-hydroxyphenyl)methylamino]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 289.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-hydroxyphenyl)methylamino]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 20590616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).