4-(4-bromopyrazol-1-yl)aniline

C9H8BrN3 — CID 19576898

IUPAC4-(4-bromopyrazol-1-yl)aniline
SMILESNc1ccc(-n2cc(Br)cn2)cc1
InChIInChI=1S/C9H8BrN3/c10-7-5-12-13(6-7)9-3-1-8(11)2-4-9/h1-6H,11H2
InChIKeyHCCGFLDVFPCSOV-UHFFFAOYSA-N
MW238.09 g/mol
LogP2.22
Rot. Bonds1

About 4-(4-bromopyrazol-1-yl)aniline

4-(4-bromopyrazol-1-yl)aniline (PubChem CID 19576898) has the molecular formula C9H8BrN3 and a molecular weight of 238.09 g/mol. Its IUPAC name is 4-(4-bromopyrazol-1-yl)aniline.

Molecular Properties

Compound Name4-(4-bromopyrazol-1-yl)aniline
PubChem CID19576898
Molecular FormulaC9H8BrN3
Molecular Weight238.09 g/mol
Exact Mass236.99
IUPAC Name4-(4-bromopyrazol-1-yl)aniline
SMILESNc1ccc(-n2cc(Br)cn2)cc1
InChIInChI=1S/C9H8BrN3/c10-7-5-12-13(6-7)9-3-1-8(11)2-4-9/h1-6H,11H2
InChIKeyHCCGFLDVFPCSOV-UHFFFAOYSA-N
XLogP2.22
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(1H-Pyrazol-1-yl)aniline
CID 594274
1-Phenyl-1H-pyrazol-4-amine
CID 121021
1-Phenyl-3-propyl-pyrazole
CID 57320331
1-Phenylpyrazole
CID 70769
1-phenyl-1H-pyrazol-3-amine
CID 594320
4-Bromo-1-phenyl-1H-pyrazole
CID 786811
1-[2-(1H-pyrazol-1-yl)phenyl]methanamine
CID 7015036
methyl((1-phenyl-1H-pyrazol-4-yl)methyl)amine
CID 7131170
3-methyl-1-phenyl-1H-pyrazole
CID 70783
2-(1H-pyrazol-1-yl)aniline
CID 2779710
4-Pyrazol-1-YL-benzylamine
CID 2776483
2-(1-phenyl-1H-pyrazol-4-yl)ethan-1-amine
CID 6484139

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromopyrazol-1-yl)aniline?
The IUPAC name of 4-(4-bromopyrazol-1-yl)aniline (CID 19576898) is 4-(4-bromopyrazol-1-yl)aniline.
What is the SMILES notation for 4-(4-bromopyrazol-1-yl)aniline?
The canonical SMILES for 4-(4-bromopyrazol-1-yl)aniline is Nc1ccc(-n2cc(Br)cn2)cc1.
What is the InChIKey of 4-(4-bromopyrazol-1-yl)aniline?
The InChIKey is HCCGFLDVFPCSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3/c10-7-5-12-13(6-7)9-3-1-8(11)2-4-9/h1-6H,11H2.
What are the key properties of 4-(4-bromopyrazol-1-yl)aniline?
4-(4-bromopyrazol-1-yl)aniline has a molecular weight of 238.09 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromopyrazol-1-yl)aniline is sourced from PubChem (CID 19576898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).