(3-amino-5-bromophenyl)-(1-methylpyrazol-3-yl)methanone

C11H10BrN3O — CID 103133436

IUPAC(3-amino-5-bromophenyl)-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)c2cc(N)cc(Br)c2)n1
InChIInChI=1S/C11H10BrN3O/c1-15-3-2-10(14-15)11(16)7-4-8(12)6-9(13)5-7/h2-6H,13H2,1H3
InChIKeyWBKLPFXYYVLOOD-UHFFFAOYSA-N
MW280.12 g/mol
LogP2.00
Rot. Bonds2

About (3-amino-5-bromophenyl)-(1-methylpyrazol-3-yl)methanone

(3-amino-5-bromophenyl)-(1-methylpyrazol-3-yl)methanone (PubChem CID 103133436) has the molecular formula C11H10BrN3O and a molecular weight of 280.12 g/mol. Its IUPAC name is (3-amino-5-bromophenyl)-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-bromophenyl)-(1-methylpyrazol-3-yl)methanone
PubChem CID103133436
Molecular FormulaC11H10BrN3O
Molecular Weight280.12 g/mol
Exact Mass279.00
IUPAC Name(3-amino-5-bromophenyl)-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)c2cc(N)cc(Br)c2)n1
InChIInChI=1S/C11H10BrN3O/c1-15-3-2-10(14-15)11(16)7-4-8(12)6-9(13)5-7/h2-6H,13H2,1H3
InChIKeyWBKLPFXYYVLOOD-UHFFFAOYSA-N
XLogP2.00
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromophenyl)-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of (3-amino-5-bromophenyl)-(1-methylpyrazol-3-yl)methanone (CID 103133436) is (3-amino-5-bromophenyl)-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for (3-amino-5-bromophenyl)-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for (3-amino-5-bromophenyl)-(1-methylpyrazol-3-yl)methanone is Cn1ccc(C(=O)c2cc(N)cc(Br)c2)n1.
What is the InChIKey of (3-amino-5-bromophenyl)-(1-methylpyrazol-3-yl)methanone?
The InChIKey is WBKLPFXYYVLOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O/c1-15-3-2-10(14-15)11(16)7-4-8(12)6-9(13)5-7/h2-6H,13H2,1H3.
What are the key properties of (3-amino-5-bromophenyl)-(1-methylpyrazol-3-yl)methanone?
(3-amino-5-bromophenyl)-(1-methylpyrazol-3-yl)methanone has a molecular weight of 280.12 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-bromophenyl)-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 103133436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).