4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline

C12H14BrN3O — CID 116800549

IUPAC4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline
SMILESCC(C)n1cc(Oc2cc(Br)ccc2N)cn1
InChIInChI=1S/C12H14BrN3O/c1-8(2)16-7-10(6-15-16)17-12-5-9(13)3-4-11(12)14/h3-8H,14H2,1-2H3
InChIKeyCWXVDNPBRPAOTJ-UHFFFAOYSA-N
MW296.17 g/mol
LogP3.60
Rot. Bonds3

About 4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline

4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline (PubChem CID 116800549) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline.

Molecular Properties

Compound Name4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline
PubChem CID116800549
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline
SMILESCC(C)n1cc(Oc2cc(Br)ccc2N)cn1
InChIInChI=1S/C12H14BrN3O/c1-8(2)16-7-10(6-15-16)17-12-5-9(13)3-4-11(12)14/h3-8H,14H2,1-2H3
InChIKeyCWXVDNPBRPAOTJ-UHFFFAOYSA-N
XLogP3.60
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole
CID 107089280
5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile
CID 114891103
5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide
CID 114892301
4,5-dimethoxy-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline
CID 116800610
N-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine
CID 116802340
(1R)-1-[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 104893574
4-(1-propan-2-ylpyrazol-4-yl)oxy-2,1,3-benzoxadiazol-7-amine
CID 116800519
[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine
CID 116800206
5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline
CID 116800505
(1R)-1-[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanol
CID 104893650
methyl 2-amino-5-(1-propan-2-ylpyrazol-4-yl)oxybenzoate
CID 116802590
4-bromo-2-(4-propan-2-ylphenoxy)aniline
CID 65342696

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline?
The IUPAC name of 4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline (CID 116800549) is 4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline.
What is the SMILES notation for 4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline?
The canonical SMILES for 4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline is CC(C)n1cc(Oc2cc(Br)ccc2N)cn1.
What is the InChIKey of 4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline?
The InChIKey is CWXVDNPBRPAOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-8(2)16-7-10(6-15-16)17-12-5-9(13)3-4-11(12)14/h3-8H,14H2,1-2H3.
What are the key properties of 4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline?
4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline has a molecular weight of 296.17 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline is sourced from PubChem (CID 116800549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).