N-[[6-(4-bromopyrazol-1-yl)-5-methyl-3-pyridinyl]methyl]propan-2-amine

C13H17BrN4 — CID 80635837

IUPACN-[[6-(4-bromopyrazol-1-yl)-5-methyl-3-pyridinyl]methyl]propan-2-amine
SMILESCc1cc(CNC(C)C)cnc1-n1cc(Br)cn1
InChIInChI=1S/C13H17BrN4/c1-9(2)15-5-11-4-10(3)13(16-6-11)18-8-12(14)7-17-18/h4,6-9,15H,5H2,1-3H3
InChIKeyAQBWNXQNHBIIIP-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.84
Rot. Bonds4

About N-[[6-(4-bromopyrazol-1-yl)-5-methyl-3-pyridinyl]methyl]propan-2-amine

N-[[6-(4-bromopyrazol-1-yl)-5-methyl-3-pyridinyl]methyl]propan-2-amine (PubChem CID 80635837) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is N-[[6-(4-bromopyrazol-1-yl)-5-methyl-3-pyridinyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[6-(4-bromopyrazol-1-yl)-5-methyl-3-pyridinyl]methyl]propan-2-amine
PubChem CID80635837
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC NameN-[[6-(4-bromopyrazol-1-yl)-5-methyl-3-pyridinyl]methyl]propan-2-amine
SMILESCc1cc(CNC(C)C)cnc1-n1cc(Br)cn1
InChIInChI=1S/C13H17BrN4/c1-9(2)15-5-11-4-10(3)13(16-6-11)18-8-12(14)7-17-18/h4,6-9,15H,5H2,1-3H3
InChIKeyAQBWNXQNHBIIIP-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-bromopyrazol-1-yl)-5-methyl-3-pyridinyl]methyl]propan-2-amine?
The IUPAC name of N-[[6-(4-bromopyrazol-1-yl)-5-methyl-3-pyridinyl]methyl]propan-2-amine (CID 80635837) is N-[[6-(4-bromopyrazol-1-yl)-5-methyl-3-pyridinyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[6-(4-bromopyrazol-1-yl)-5-methyl-3-pyridinyl]methyl]propan-2-amine?
The canonical SMILES for N-[[6-(4-bromopyrazol-1-yl)-5-methyl-3-pyridinyl]methyl]propan-2-amine is Cc1cc(CNC(C)C)cnc1-n1cc(Br)cn1.
What is the InChIKey of N-[[6-(4-bromopyrazol-1-yl)-5-methyl-3-pyridinyl]methyl]propan-2-amine?
The InChIKey is AQBWNXQNHBIIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-9(2)15-5-11-4-10(3)13(16-6-11)18-8-12(14)7-17-18/h4,6-9,15H,5H2,1-3H3.
What are the key properties of N-[[6-(4-bromopyrazol-1-yl)-5-methyl-3-pyridinyl]methyl]propan-2-amine?
N-[[6-(4-bromopyrazol-1-yl)-5-methyl-3-pyridinyl]methyl]propan-2-amine has a molecular weight of 309.21 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-bromopyrazol-1-yl)-5-methyl-3-pyridinyl]methyl]propan-2-amine is sourced from PubChem (CID 80635837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).