3-(5-amino-1-methylpyrazol-4-yl)-5-bromobenzene-1,2-diol

C10H10BrN3O2 — CID 117456733

IUPAC3-(5-amino-1-methylpyrazol-4-yl)-5-bromobenzene-1,2-diol
SMILESCn1ncc(-c2cc(Br)cc(O)c2O)c1N
InChIInChI=1S/C10H10BrN3O2/c1-14-10(12)7(4-13-14)6-2-5(11)3-8(15)9(6)16/h2-4,15-16H,12H2,1H3
InChIKeyDPXSGNKLBNJYNM-UHFFFAOYSA-N
MW284.11 g/mol
LogP1.84
Rot. Bonds1

About 3-(5-amino-1-methylpyrazol-4-yl)-5-bromobenzene-1,2-diol

3-(5-amino-1-methylpyrazol-4-yl)-5-bromobenzene-1,2-diol (PubChem CID 117456733) has the molecular formula C10H10BrN3O2 and a molecular weight of 284.11 g/mol. Its IUPAC name is 3-(5-amino-1-methylpyrazol-4-yl)-5-bromobenzene-1,2-diol.

Molecular Properties

Compound Name3-(5-amino-1-methylpyrazol-4-yl)-5-bromobenzene-1,2-diol
PubChem CID117456733
Molecular FormulaC10H10BrN3O2
Molecular Weight284.11 g/mol
Exact Mass283.00
IUPAC Name3-(5-amino-1-methylpyrazol-4-yl)-5-bromobenzene-1,2-diol
SMILESCn1ncc(-c2cc(Br)cc(O)c2O)c1N
InChIInChI=1S/C10H10BrN3O2/c1-14-10(12)7(4-13-14)6-2-5(11)3-8(15)9(6)16/h2-4,15-16H,12H2,1H3
InChIKeyDPXSGNKLBNJYNM-UHFFFAOYSA-N
XLogP1.84
TPSA84.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-1-methylpyrazol-4-yl)-5-bromobenzene-1,2-diol?
The IUPAC name of 3-(5-amino-1-methylpyrazol-4-yl)-5-bromobenzene-1,2-diol (CID 117456733) is 3-(5-amino-1-methylpyrazol-4-yl)-5-bromobenzene-1,2-diol.
What is the SMILES notation for 3-(5-amino-1-methylpyrazol-4-yl)-5-bromobenzene-1,2-diol?
The canonical SMILES for 3-(5-amino-1-methylpyrazol-4-yl)-5-bromobenzene-1,2-diol is Cn1ncc(-c2cc(Br)cc(O)c2O)c1N.
What is the InChIKey of 3-(5-amino-1-methylpyrazol-4-yl)-5-bromobenzene-1,2-diol?
The InChIKey is DPXSGNKLBNJYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2/c1-14-10(12)7(4-13-14)6-2-5(11)3-8(15)9(6)16/h2-4,15-16H,12H2,1H3.
What are the key properties of 3-(5-amino-1-methylpyrazol-4-yl)-5-bromobenzene-1,2-diol?
3-(5-amino-1-methylpyrazol-4-yl)-5-bromobenzene-1,2-diol has a molecular weight of 284.11 g/mol, XLogP of 1.84, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1-methylpyrazol-4-yl)-5-bromobenzene-1,2-diol is sourced from PubChem (CID 117456733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).