4-bromo-2-(1H-pyrazol-5-yl)aniline

C9H8BrN3 — CID 19772998

IUPAC4-bromo-2-(1H-pyrazol-5-yl)aniline
SMILESNc1ccc(Br)cc1-c1ccn[nH]1
InChIInChI=1S/C9H8BrN3/c10-6-1-2-8(11)7(5-6)9-3-4-12-13-9/h1-5H,11H2,(H,12,13)
InChIKeyLLPDNSCAEOUMDV-UHFFFAOYSA-N
MW238.09 g/mol
LogP2.42
Rot. Bonds1

About 4-bromo-2-(1H-pyrazol-5-yl)aniline

4-bromo-2-(1H-pyrazol-5-yl)aniline (PubChem CID 19772998) has the molecular formula C9H8BrN3 and a molecular weight of 238.09 g/mol. Its IUPAC name is 4-bromo-2-(1H-pyrazol-5-yl)aniline.

Molecular Properties

Compound Name4-bromo-2-(1H-pyrazol-5-yl)aniline
PubChem CID19772998
Molecular FormulaC9H8BrN3
Molecular Weight238.09 g/mol
Exact Mass236.99
IUPAC Name4-bromo-2-(1H-pyrazol-5-yl)aniline
SMILESNc1ccc(Br)cc1-c1ccn[nH]1
InChIInChI=1S/C9H8BrN3/c10-6-1-2-8(11)7(5-6)9-3-4-12-13-9/h1-5H,11H2,(H,12,13)
InChIKeyLLPDNSCAEOUMDV-UHFFFAOYSA-N
XLogP2.42
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-1H-pyrazole
CID 17155
6-Bromo-1H-indazol-4-amine
CID 24728063
5-bromo-1H-indazole
CID 761929
6-Bromo-1H-indazole
CID 17842471
4-bromo-1H-indazole
CID 22352548
3-(4-bromophenyl)-5-methyl-1H-pyrazole
CID 1487504
5-Bromo-7-methyl-1H-indazole
CID 1382033
4-bromo-3-methyl-5-phenyl-1H-pyrazole
CID 744335
4-Bromo-3-phenyl-1H-pyrazole
CID 5324572
3-(1H-Pyrazol-3-yl)aniline
CID 2735398
7-Bromo-1H-indazole
CID 20323899
5-(4-methylphenyl)-1H-pyrazole
CID 2725023

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1H-pyrazol-5-yl)aniline?
The IUPAC name of 4-bromo-2-(1H-pyrazol-5-yl)aniline (CID 19772998) is 4-bromo-2-(1H-pyrazol-5-yl)aniline.
What is the SMILES notation for 4-bromo-2-(1H-pyrazol-5-yl)aniline?
The canonical SMILES for 4-bromo-2-(1H-pyrazol-5-yl)aniline is Nc1ccc(Br)cc1-c1ccn[nH]1.
What is the InChIKey of 4-bromo-2-(1H-pyrazol-5-yl)aniline?
The InChIKey is LLPDNSCAEOUMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3/c10-6-1-2-8(11)7(5-6)9-3-4-12-13-9/h1-5H,11H2,(H,12,13).
What are the key properties of 4-bromo-2-(1H-pyrazol-5-yl)aniline?
4-bromo-2-(1H-pyrazol-5-yl)aniline has a molecular weight of 238.09 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1H-pyrazol-5-yl)aniline is sourced from PubChem (CID 19772998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).