methyl 2-[4-[(3,4-dihydroxybenzoyl)amino]pyrazol-1-yl]acetate

C13H13N3O5 — CID 103956596

IUPACmethyl 2-[4-[(3,4-dihydroxybenzoyl)amino]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(NC(=O)c2ccc(O)c(O)c2)cn1
InChIInChI=1S/C13H13N3O5/c1-21-12(19)7-16-6-9(5-14-16)15-13(20)8-2-3-10(17)11(18)4-8/h2-6,17-18H,7H2,1H3,(H,15,20)
InChIKeyLJWQXENGVJYOKR-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.72
Rot. Bonds4

About methyl 2-[4-[(3,4-dihydroxybenzoyl)amino]pyrazol-1-yl]acetate

methyl 2-[4-[(3,4-dihydroxybenzoyl)amino]pyrazol-1-yl]acetate (PubChem CID 103956596) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is methyl 2-[4-[(3,4-dihydroxybenzoyl)amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3,4-dihydroxybenzoyl)amino]pyrazol-1-yl]acetate
PubChem CID103956596
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Namemethyl 2-[4-[(3,4-dihydroxybenzoyl)amino]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(NC(=O)c2ccc(O)c(O)c2)cn1
InChIInChI=1S/C13H13N3O5/c1-21-12(19)7-16-6-9(5-14-16)15-13(20)8-2-3-10(17)11(18)4-8/h2-6,17-18H,7H2,1H3,(H,15,20)
InChIKeyLJWQXENGVJYOKR-UHFFFAOYSA-N
XLogP0.72
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(3-hydroxy-4-methylbenzoyl)amino]pyrazol-1-yl]acetate
CID 61018238
methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate
CID 81422798
methyl 2-[4-[(3-hydroxypyridine-2-carbonyl)amino]pyrazol-1-yl]acetate
CID 61017369
4-amino-3-hydroxy-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 107074249
3-chloro-N-(1-ethylpyrazol-4-yl)-4-hydroxybenzamide
CID 43429927
methyl 2-[4-[(2-methoxypyridine-3-carbonyl)amino]pyrazol-1-yl]acetate
CID 61017726
methyl 2-[4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazol-1-yl]acetate
CID 61018368
methyl 2-[4-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]pyrazol-1-yl]acetate
CID 79166313
methyl 2-[4-[(3-chloro-2-methylbenzoyl)amino]pyrazol-1-yl]acetate
CID 99843425
methyl 2-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]pyrazol-1-yl]acetate
CID 47292002
methyl 2-[4-(3-methylsulfanylpropanoylamino)pyrazol-1-yl]acetate
CID 54904175
2-[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]pyrazol-1-yl]acetic acid
CID 138002030

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3,4-dihydroxybenzoyl)amino]pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(3,4-dihydroxybenzoyl)amino]pyrazol-1-yl]acetate (CID 103956596) is methyl 2-[4-[(3,4-dihydroxybenzoyl)amino]pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(3,4-dihydroxybenzoyl)amino]pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(3,4-dihydroxybenzoyl)amino]pyrazol-1-yl]acetate is COC(=O)Cn1cc(NC(=O)c2ccc(O)c(O)c2)cn1.
What is the InChIKey of methyl 2-[4-[(3,4-dihydroxybenzoyl)amino]pyrazol-1-yl]acetate?
The InChIKey is LJWQXENGVJYOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-21-12(19)7-16-6-9(5-14-16)15-13(20)8-2-3-10(17)11(18)4-8/h2-6,17-18H,7H2,1H3,(H,15,20).
What are the key properties of methyl 2-[4-[(3,4-dihydroxybenzoyl)amino]pyrazol-1-yl]acetate?
methyl 2-[4-[(3,4-dihydroxybenzoyl)amino]pyrazol-1-yl]acetate has a molecular weight of 291.26 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3,4-dihydroxybenzoyl)amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 103956596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).