4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)aniline

C12H9BrN4 — CID 71743370

IUPAC4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)aniline
SMILESNc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIInChI=1S/C12H9BrN4/c13-11-6-16-17-7-9(5-15-12(11)17)8-1-3-10(14)4-2-8/h1-7H,14H2
InChIKeyDKMJFGNFBFLNGW-UHFFFAOYSA-N
MW289.14 g/mol
LogP2.74
Rot. Bonds1

About 4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)aniline

4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)aniline (PubChem CID 71743370) has the molecular formula C12H9BrN4 and a molecular weight of 289.14 g/mol. Its IUPAC name is 4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)aniline.

Molecular Properties

Compound Name4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)aniline
PubChem CID71743370
Molecular FormulaC12H9BrN4
Molecular Weight289.14 g/mol
Exact Mass288.00
IUPAC Name4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)aniline
SMILESNc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIInChI=1S/C12H9BrN4/c13-11-6-16-17-7-9(5-15-12(11)17)8-1-3-10(14)4-2-8/h1-7H,14H2
InChIKeyDKMJFGNFBFLNGW-UHFFFAOYSA-N
XLogP2.74
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)aniline?
The IUPAC name of 4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)aniline (CID 71743370) is 4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)aniline.
What is the SMILES notation for 4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)aniline?
The canonical SMILES for 4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)aniline is Nc1ccc(-c2cnc3c(Br)cnn3c2)cc1.
What is the InChIKey of 4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)aniline?
The InChIKey is DKMJFGNFBFLNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4/c13-11-6-16-17-7-9(5-15-12(11)17)8-1-3-10(14)4-2-8/h1-7H,14H2.
What are the key properties of 4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)aniline?
4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)aniline has a molecular weight of 289.14 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)aniline is sourced from PubChem (CID 71743370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).