3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide

C12H13N3O3 — CID 103956702

IUPAC3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide
SMILESO=C(NCCn1cccn1)c1ccc(O)c(O)c1
InChIInChI=1S/C12H13N3O3/c16-10-3-2-9(8-11(10)17)12(18)13-5-7-15-6-1-4-14-15/h1-4,6,8,16-17H,5,7H2,(H,13,18)
InChIKeyZLJBPRZGUBEWDQ-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.72
Rot. Bonds4

About 3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide

3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide (PubChem CID 103956702) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide
PubChem CID103956702
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide
SMILESO=C(NCCn1cccn1)c1ccc(O)c(O)c1
InChIInChI=1S/C12H13N3O3/c16-10-3-2-9(8-11(10)17)12(18)13-5-7-15-6-1-4-14-15/h1-4,6,8,16-17H,5,7H2,(H,13,18)
InChIKeyZLJBPRZGUBEWDQ-UHFFFAOYSA-N
XLogP0.72
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-(aminomethyl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 54951124
4-(2-pyrazol-1-ylethylcarbamoyl)pyridine-2-carboxylic acid
CID 113385006
3,5-dimethyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 39854489
4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide
CID 61462881
3-hydrazinyl-4-nitro-N-(2-pyrazol-1-ylethyl)benzamide
CID 62682526
2-chloro-6-(methylamino)-N-(2-pyrazol-1-ylethyl)pyridine-4-carboxamide
CID 62178675
3-fluoro-4-morpholin-4-yl-N-(2-pyrazol-1-ylethyl)benzamide
CID 138998487
3-methyl-N-(3-pyrazol-1-ylpropyl)benzamide
CID 19332230
N-(3-pyrazol-1-ylpropyl)pyridine-4-carboxamide
CID 35285072
N-(10-pyrazol-1-yldecyl)benzamide
CID 14662167
2-amino-N-(2-pyrazol-1-ylethyl)benzamide
CID 61459954
2,6-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 35525598

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide?
The IUPAC name of 3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide (CID 103956702) is 3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide?
The canonical SMILES for 3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide is O=C(NCCn1cccn1)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide?
The InChIKey is ZLJBPRZGUBEWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-10-3-2-9(8-11(10)17)12(18)13-5-7-15-6-1-4-14-15/h1-4,6,8,16-17H,5,7H2,(H,13,18).
What are the key properties of 3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide?
3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide has a molecular weight of 247.25 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide is sourced from PubChem (CID 103956702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).