methyl 5-(5-amino-1H-pyrazol-4-yl)-2,4-dihydroxybenzoate

C11H11N3O4 — CID 117375287

IUPACmethyl 5-(5-amino-1H-pyrazol-4-yl)-2,4-dihydroxybenzoate
SMILESCOC(=O)c1cc(-c2cn[nH]c2N)c(O)cc1O
InChIInChI=1S/C11H11N3O4/c1-18-11(17)6-2-5(8(15)3-9(6)16)7-4-13-14-10(7)12/h2-4,15-16H,1H3,(H3,12,13,14)
InChIKeyWSZVSEPYWJJNPS-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.86
Rot. Bonds2

About methyl 5-(5-amino-1H-pyrazol-4-yl)-2,4-dihydroxybenzoate

methyl 5-(5-amino-1H-pyrazol-4-yl)-2,4-dihydroxybenzoate (PubChem CID 117375287) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is methyl 5-(5-amino-1H-pyrazol-4-yl)-2,4-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-(5-amino-1H-pyrazol-4-yl)-2,4-dihydroxybenzoate
PubChem CID117375287
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Namemethyl 5-(5-amino-1H-pyrazol-4-yl)-2,4-dihydroxybenzoate
SMILESCOC(=O)c1cc(-c2cn[nH]c2N)c(O)cc1O
InChIInChI=1S/C11H11N3O4/c1-18-11(17)6-2-5(8(15)3-9(6)16)7-4-13-14-10(7)12/h2-4,15-16H,1H3,(H3,12,13,14)
InChIKeyWSZVSEPYWJJNPS-UHFFFAOYSA-N
XLogP0.86
TPSA121.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-amino-1H-pyrazol-4-yl)-2,4-dihydroxybenzoate?
The IUPAC name of methyl 5-(5-amino-1H-pyrazol-4-yl)-2,4-dihydroxybenzoate (CID 117375287) is methyl 5-(5-amino-1H-pyrazol-4-yl)-2,4-dihydroxybenzoate.
What is the SMILES notation for methyl 5-(5-amino-1H-pyrazol-4-yl)-2,4-dihydroxybenzoate?
The canonical SMILES for methyl 5-(5-amino-1H-pyrazol-4-yl)-2,4-dihydroxybenzoate is COC(=O)c1cc(-c2cn[nH]c2N)c(O)cc1O.
What is the InChIKey of methyl 5-(5-amino-1H-pyrazol-4-yl)-2,4-dihydroxybenzoate?
The InChIKey is WSZVSEPYWJJNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-18-11(17)6-2-5(8(15)3-9(6)16)7-4-13-14-10(7)12/h2-4,15-16H,1H3,(H3,12,13,14).
What are the key properties of methyl 5-(5-amino-1H-pyrazol-4-yl)-2,4-dihydroxybenzoate?
methyl 5-(5-amino-1H-pyrazol-4-yl)-2,4-dihydroxybenzoate has a molecular weight of 249.23 g/mol, XLogP of 0.86, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-amino-1H-pyrazol-4-yl)-2,4-dihydroxybenzoate is sourced from PubChem (CID 117375287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).