4-bromo-1-methyl-N-phenylmethoxypyrazol-5-amine

C11H12BrN3O — CID 90298919

IUPAC4-bromo-1-methyl-N-phenylmethoxypyrazol-5-amine
SMILESCn1ncc(Br)c1NOCc1ccccc1
InChIInChI=1S/C11H12BrN3O/c1-15-11(10(12)7-13-15)14-16-8-9-5-3-2-4-6-9/h2-7,14H,8H2,1H3
InChIKeyRRLJIHPNTGMNSN-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.73
Rot. Bonds4

About 4-bromo-1-methyl-N-phenylmethoxypyrazol-5-amine

4-bromo-1-methyl-N-phenylmethoxypyrazol-5-amine (PubChem CID 90298919) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-phenylmethoxypyrazol-5-amine.

Molecular Properties

Compound Name4-bromo-1-methyl-N-phenylmethoxypyrazol-5-amine
PubChem CID90298919
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name4-bromo-1-methyl-N-phenylmethoxypyrazol-5-amine
SMILESCn1ncc(Br)c1NOCc1ccccc1
InChIInChI=1S/C11H12BrN3O/c1-15-11(10(12)7-13-15)14-16-8-9-5-3-2-4-6-9/h2-7,14H,8H2,1H3
InChIKeyRRLJIHPNTGMNSN-UHFFFAOYSA-N
XLogP2.73
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-phenylmethoxypyrazol-5-amine?
The IUPAC name of 4-bromo-1-methyl-N-phenylmethoxypyrazol-5-amine (CID 90298919) is 4-bromo-1-methyl-N-phenylmethoxypyrazol-5-amine.
What is the SMILES notation for 4-bromo-1-methyl-N-phenylmethoxypyrazol-5-amine?
The canonical SMILES for 4-bromo-1-methyl-N-phenylmethoxypyrazol-5-amine is Cn1ncc(Br)c1NOCc1ccccc1.
What is the InChIKey of 4-bromo-1-methyl-N-phenylmethoxypyrazol-5-amine?
The InChIKey is RRLJIHPNTGMNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-15-11(10(12)7-13-15)14-16-8-9-5-3-2-4-6-9/h2-7,14H,8H2,1H3.
What are the key properties of 4-bromo-1-methyl-N-phenylmethoxypyrazol-5-amine?
4-bromo-1-methyl-N-phenylmethoxypyrazol-5-amine has a molecular weight of 282.14 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-phenylmethoxypyrazol-5-amine is sourced from PubChem (CID 90298919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).