4-(4-bromo-1-methylpyrazol-5-yl)aniline

C10H10BrN3 — CID 83394850

IUPAC4-(4-bromo-1-methylpyrazol-5-yl)aniline
SMILESCn1ncc(Br)c1-c1ccc(N)cc1
InChIInChI=1S/C10H10BrN3/c1-14-10(9(11)6-13-14)7-2-4-8(12)5-3-7/h2-6H,12H2,1H3
InChIKeyZFAKLAAFFXPBSS-UHFFFAOYSA-N
MW252.12 g/mol
LogP2.43
Rot. Bonds1

About 4-(4-bromo-1-methylpyrazol-5-yl)aniline

4-(4-bromo-1-methylpyrazol-5-yl)aniline (PubChem CID 83394850) has the molecular formula C10H10BrN3 and a molecular weight of 252.12 g/mol. Its IUPAC name is 4-(4-bromo-1-methylpyrazol-5-yl)aniline.

Molecular Properties

Compound Name4-(4-bromo-1-methylpyrazol-5-yl)aniline
PubChem CID83394850
Molecular FormulaC10H10BrN3
Molecular Weight252.12 g/mol
Exact Mass251.01
IUPAC Name4-(4-bromo-1-methylpyrazol-5-yl)aniline
SMILESCn1ncc(Br)c1-c1ccc(N)cc1
InChIInChI=1S/C10H10BrN3/c1-14-10(9(11)6-13-14)7-2-4-8(12)5-3-7/h2-6H,12H2,1H3
InChIKeyZFAKLAAFFXPBSS-UHFFFAOYSA-N
XLogP2.43
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1-methylpyrazol-5-yl)aniline?
The IUPAC name of 4-(4-bromo-1-methylpyrazol-5-yl)aniline (CID 83394850) is 4-(4-bromo-1-methylpyrazol-5-yl)aniline.
What is the SMILES notation for 4-(4-bromo-1-methylpyrazol-5-yl)aniline?
The canonical SMILES for 4-(4-bromo-1-methylpyrazol-5-yl)aniline is Cn1ncc(Br)c1-c1ccc(N)cc1.
What is the InChIKey of 4-(4-bromo-1-methylpyrazol-5-yl)aniline?
The InChIKey is ZFAKLAAFFXPBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3/c1-14-10(9(11)6-13-14)7-2-4-8(12)5-3-7/h2-6H,12H2,1H3.
What are the key properties of 4-(4-bromo-1-methylpyrazol-5-yl)aniline?
4-(4-bromo-1-methylpyrazol-5-yl)aniline has a molecular weight of 252.12 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1-methylpyrazol-5-yl)aniline is sourced from PubChem (CID 83394850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).