4-(4-bromo-1-propylpyrazol-5-yl)aniline

C12H14BrN3 — CID 106505841

IUPAC4-(4-bromo-1-propylpyrazol-5-yl)aniline
SMILESCCCn1ncc(Br)c1-c1ccc(N)cc1
InChIInChI=1S/C12H14BrN3/c1-2-7-16-12(11(13)8-15-16)9-3-5-10(14)6-4-9/h3-6,8H,2,7,14H2,1H3
InChIKeyKLOPKERPPWFVQM-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.30
Rot. Bonds3

About 4-(4-bromo-1-propylpyrazol-5-yl)aniline

4-(4-bromo-1-propylpyrazol-5-yl)aniline (PubChem CID 106505841) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 4-(4-bromo-1-propylpyrazol-5-yl)aniline.

Molecular Properties

Compound Name4-(4-bromo-1-propylpyrazol-5-yl)aniline
PubChem CID106505841
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name4-(4-bromo-1-propylpyrazol-5-yl)aniline
SMILESCCCn1ncc(Br)c1-c1ccc(N)cc1
InChIInChI=1S/C12H14BrN3/c1-2-7-16-12(11(13)8-15-16)9-3-5-10(14)6-4-9/h3-6,8H,2,7,14H2,1H3
InChIKeyKLOPKERPPWFVQM-UHFFFAOYSA-N
XLogP3.30
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromo-1-methylpyrazol-5-yl)aniline
CID 83394850
2-(4-bromo-1-propylpyrazol-5-yl)ethanamine
CID 114662670
4-(3-propyltriazol-4-yl)aniline
CID 82205210
4-bromo-5-(3-chlorocyclopenten-1-yl)-1-propylpyrazole
CID 114665700
4-(1-ethyl-5-methylpyrazol-4-yl)aniline
CID 66097855
(4-bromo-1-propylpyrazol-5-yl)-(6-methyl-3-pyridinyl)methanamine
CID 105183580
3-(4-bromo-1-propylpyrazol-5-yl)-3-fluoropropan-1-amine
CID 114667939
(1S)-1-(4-bromo-1-propylpyrazol-5-yl)-2,2,2-trifluoroethanol
CID 104940519
4-(4-bromo-1-propylpyrazol-5-yl)pentan-2-amine
CID 114664574
2-(4-bromo-1-propylpyrazol-5-yl)cyclobutan-1-amine
CID 114666406
(4-bromo-1-propylpyrazol-5-yl)-(4-ethylphenyl)methanol
CID 114634794
1-(4-bromo-1-propylpyrazol-5-yl)-1-(4-methylphenyl)ethanol
CID 114633346

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1-propylpyrazol-5-yl)aniline?
The IUPAC name of 4-(4-bromo-1-propylpyrazol-5-yl)aniline (CID 106505841) is 4-(4-bromo-1-propylpyrazol-5-yl)aniline.
What is the SMILES notation for 4-(4-bromo-1-propylpyrazol-5-yl)aniline?
The canonical SMILES for 4-(4-bromo-1-propylpyrazol-5-yl)aniline is CCCn1ncc(Br)c1-c1ccc(N)cc1.
What is the InChIKey of 4-(4-bromo-1-propylpyrazol-5-yl)aniline?
The InChIKey is KLOPKERPPWFVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-2-7-16-12(11(13)8-15-16)9-3-5-10(14)6-4-9/h3-6,8H,2,7,14H2,1H3.
What are the key properties of 4-(4-bromo-1-propylpyrazol-5-yl)aniline?
4-(4-bromo-1-propylpyrazol-5-yl)aniline has a molecular weight of 280.17 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1-propylpyrazol-5-yl)aniline is sourced from PubChem (CID 106505841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).