4-[1-(3-bromo-4-pyridinyl)pyrazol-4-yl]aniline

C14H11BrN4 — CID 104777835

IUPAC4-[1-(3-bromo-4-pyridinyl)pyrazol-4-yl]aniline
SMILESNc1ccc(-c2cnn(-c3ccncc3Br)c2)cc1
InChIInChI=1S/C14H11BrN4/c15-13-8-17-6-5-14(13)19-9-11(7-18-19)10-1-3-12(16)4-2-10/h1-9H,16H2
InChIKeyTWVIJMJNBQFCIE-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.28
Rot. Bonds2

About 4-[1-(3-bromo-4-pyridinyl)pyrazol-4-yl]aniline

4-[1-(3-bromo-4-pyridinyl)pyrazol-4-yl]aniline (PubChem CID 104777835) has the molecular formula C14H11BrN4 and a molecular weight of 315.17 g/mol. Its IUPAC name is 4-[1-(3-bromo-4-pyridinyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name4-[1-(3-bromo-4-pyridinyl)pyrazol-4-yl]aniline
PubChem CID104777835
Molecular FormulaC14H11BrN4
Molecular Weight315.17 g/mol
Exact Mass314.02
IUPAC Name4-[1-(3-bromo-4-pyridinyl)pyrazol-4-yl]aniline
SMILESNc1ccc(-c2cnn(-c3ccncc3Br)c2)cc1
InChIInChI=1S/C14H11BrN4/c15-13-8-17-6-5-14(13)19-9-11(7-18-19)10-1-3-12(16)4-2-10/h1-9H,16H2
InChIKeyTWVIJMJNBQFCIE-UHFFFAOYSA-N
XLogP3.28
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(4-phenylpyrazol-1-yl)pyridine
CID 104778680
4-bromo-1-(3-bromo-4-pyridinyl)pyrazol-3-amine
CID 104777834
2-[4-(4-aminophenyl)pyrazol-1-yl]-5-bromobenzonitrile
CID 114895168
4-(1-pyridazin-3-ylpyrazol-4-yl)aniline
CID 63328494
2-[1-(3-fluoro-4-pyridinyl)pyrazol-4-yl]aniline
CID 104738903
3-(chloromethyl)-4-(4-phenylpyrazol-1-yl)pyridine
CID 81234038
4-[1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]aniline
CID 63327880
4-[1-[(3-bromothiophen-2-yl)methyl]pyrazol-4-yl]aniline
CID 55201321
4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)aniline
CID 71743370
5-bromo-6-(4-phenylpyrazol-1-yl)pyridin-3-amine
CID 79534571
4-(4-bromopyrazol-1-yl)-3-fluoropyridine
CID 118450422
3-bromo-4-(3-methyl-1,2,4-triazol-1-yl)pyridine
CID 166607440

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromo-4-pyridinyl)pyrazol-4-yl]aniline?
The IUPAC name of 4-[1-(3-bromo-4-pyridinyl)pyrazol-4-yl]aniline (CID 104777835) is 4-[1-(3-bromo-4-pyridinyl)pyrazol-4-yl]aniline.
What is the SMILES notation for 4-[1-(3-bromo-4-pyridinyl)pyrazol-4-yl]aniline?
The canonical SMILES for 4-[1-(3-bromo-4-pyridinyl)pyrazol-4-yl]aniline is Nc1ccc(-c2cnn(-c3ccncc3Br)c2)cc1.
What is the InChIKey of 4-[1-(3-bromo-4-pyridinyl)pyrazol-4-yl]aniline?
The InChIKey is TWVIJMJNBQFCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4/c15-13-8-17-6-5-14(13)19-9-11(7-18-19)10-1-3-12(16)4-2-10/h1-9H,16H2.
What are the key properties of 4-[1-(3-bromo-4-pyridinyl)pyrazol-4-yl]aniline?
4-[1-(3-bromo-4-pyridinyl)pyrazol-4-yl]aniline has a molecular weight of 315.17 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromo-4-pyridinyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 104777835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).