2-bromo-5-chloro-N-[(1-propylpyrazol-4-yl)methyl]pyridin-3-amine

C12H14BrClN4 — CID 112749961

IUPAC2-bromo-5-chloro-N-[(1-propylpyrazol-4-yl)methyl]pyridin-3-amine
SMILESCCCn1cc(CNc2cc(Cl)cnc2Br)cn1
InChIInChI=1S/C12H14BrClN4/c1-2-3-18-8-9(6-17-18)5-15-11-4-10(14)7-16-12(11)13/h4,6-8,15H,2-3,5H2,1H3
InChIKeyXUDLESZIOCKKGM-UHFFFAOYSA-N
MW329.63 g/mol
LogP3.72
Rot. Bonds5

About 2-bromo-5-chloro-N-[(1-propylpyrazol-4-yl)methyl]pyridin-3-amine

2-bromo-5-chloro-N-[(1-propylpyrazol-4-yl)methyl]pyridin-3-amine (PubChem CID 112749961) has the molecular formula C12H14BrClN4 and a molecular weight of 329.63 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[(1-propylpyrazol-4-yl)methyl]pyridin-3-amine.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[(1-propylpyrazol-4-yl)methyl]pyridin-3-amine
PubChem CID112749961
Molecular FormulaC12H14BrClN4
Molecular Weight329.63 g/mol
Exact Mass328.01
IUPAC Name2-bromo-5-chloro-N-[(1-propylpyrazol-4-yl)methyl]pyridin-3-amine
SMILESCCCn1cc(CNc2cc(Cl)cnc2Br)cn1
InChIInChI=1S/C12H14BrClN4/c1-2-3-18-8-9(6-17-18)5-15-11-4-10(14)7-16-12(11)13/h4,6-8,15H,2-3,5H2,1H3
InChIKeyXUDLESZIOCKKGM-UHFFFAOYSA-N
XLogP3.72
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-fluoro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571404
3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103818064
2,3,4-trifluoro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571325
6-chloro-N-[(1-propylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 103880772
5-bromo-2-methoxy-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103818052
3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 103818230
1-propyl-N-[(1-propylpyrazol-4-yl)methyl]pyrazol-4-amine;hydrochloride
CID 126965152
2-bromo-5-chloro-N-(2,2-dimethylpropyl)pyridin-3-amine
CID 130535397
1-(1-ethylpyrazol-4-yl)-N-[(1-propylpyrazol-4-yl)methyl]methanamine
CID 122166789
2-bromo-5-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine
CID 58268233
2-bromo-4,6-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571597
2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571413

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[(1-propylpyrazol-4-yl)methyl]pyridin-3-amine?
The IUPAC name of 2-bromo-5-chloro-N-[(1-propylpyrazol-4-yl)methyl]pyridin-3-amine (CID 112749961) is 2-bromo-5-chloro-N-[(1-propylpyrazol-4-yl)methyl]pyridin-3-amine.
What is the SMILES notation for 2-bromo-5-chloro-N-[(1-propylpyrazol-4-yl)methyl]pyridin-3-amine?
The canonical SMILES for 2-bromo-5-chloro-N-[(1-propylpyrazol-4-yl)methyl]pyridin-3-amine is CCCn1cc(CNc2cc(Cl)cnc2Br)cn1.
What is the InChIKey of 2-bromo-5-chloro-N-[(1-propylpyrazol-4-yl)methyl]pyridin-3-amine?
The InChIKey is XUDLESZIOCKKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4/c1-2-3-18-8-9(6-17-18)5-15-11-4-10(14)7-16-12(11)13/h4,6-8,15H,2-3,5H2,1H3.
What are the key properties of 2-bromo-5-chloro-N-[(1-propylpyrazol-4-yl)methyl]pyridin-3-amine?
2-bromo-5-chloro-N-[(1-propylpyrazol-4-yl)methyl]pyridin-3-amine has a molecular weight of 329.63 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[(1-propylpyrazol-4-yl)methyl]pyridin-3-amine is sourced from PubChem (CID 112749961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).