2-bromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine

C13H17BrN4 — CID 113456707

IUPAC2-bromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine
SMILESCC(C)c1nn(C)cc1CNc1cccnc1Br
InChIInChI=1S/C13H17BrN4/c1-9(2)12-10(8-18(3)17-12)7-16-11-5-4-6-15-13(11)14/h4-6,8-9,16H,7H2,1-3H3
InChIKeyCDZFLFXOLYWLDB-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.31
Rot. Bonds4

About 2-bromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine

2-bromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine (PubChem CID 113456707) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-bromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine.

Molecular Properties

Compound Name2-bromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine
PubChem CID113456707
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name2-bromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine
SMILESCC(C)c1nn(C)cc1CNc1cccnc1Br
InChIInChI=1S/C13H17BrN4/c1-9(2)12-10(8-18(3)17-12)7-16-11-5-4-6-15-13(11)14/h4-6,8-9,16H,7H2,1-3H3
InChIKeyCDZFLFXOLYWLDB-UHFFFAOYSA-N
XLogP3.31
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine?
The IUPAC name of 2-bromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine (CID 113456707) is 2-bromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine.
What is the SMILES notation for 2-bromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine?
The canonical SMILES for 2-bromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine is CC(C)c1nn(C)cc1CNc1cccnc1Br.
What is the InChIKey of 2-bromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine?
The InChIKey is CDZFLFXOLYWLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-9(2)12-10(8-18(3)17-12)7-16-11-5-4-6-15-13(11)14/h4-6,8-9,16H,7H2,1-3H3.
What are the key properties of 2-bromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine?
2-bromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine has a molecular weight of 309.21 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine is sourced from PubChem (CID 113456707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).