N-[(5-bromo-2-pyridinyl)methyl]-1-propan-2-ylpyrazol-3-amine

C12H15BrN4 — CID 114094567

IUPACN-[(5-bromo-2-pyridinyl)methyl]-1-propan-2-ylpyrazol-3-amine
SMILESCC(C)n1ccc(NCc2ccc(Br)cn2)n1
InChIInChI=1S/C12H15BrN4/c1-9(2)17-6-5-12(16-17)15-8-11-4-3-10(13)7-14-11/h3-7,9H,8H2,1-2H3,(H,15,16)
InChIKeyDHXMTSRPOVKTTJ-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.23
Rot. Bonds4

About N-[(5-bromo-2-pyridinyl)methyl]-1-propan-2-ylpyrazol-3-amine

N-[(5-bromo-2-pyridinyl)methyl]-1-propan-2-ylpyrazol-3-amine (PubChem CID 114094567) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is N-[(5-bromo-2-pyridinyl)methyl]-1-propan-2-ylpyrazol-3-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-pyridinyl)methyl]-1-propan-2-ylpyrazol-3-amine
PubChem CID114094567
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC NameN-[(5-bromo-2-pyridinyl)methyl]-1-propan-2-ylpyrazol-3-amine
SMILESCC(C)n1ccc(NCc2ccc(Br)cn2)n1
InChIInChI=1S/C12H15BrN4/c1-9(2)17-6-5-12(16-17)15-8-11-4-3-10(13)7-14-11/h3-7,9H,8H2,1-2H3,(H,15,16)
InChIKeyDHXMTSRPOVKTTJ-UHFFFAOYSA-N
XLogP3.23
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-1-propan-2-ylpyrazol-3-amine?
The IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-1-propan-2-ylpyrazol-3-amine (CID 114094567) is N-[(5-bromo-2-pyridinyl)methyl]-1-propan-2-ylpyrazol-3-amine.
What is the SMILES notation for N-[(5-bromo-2-pyridinyl)methyl]-1-propan-2-ylpyrazol-3-amine?
The canonical SMILES for N-[(5-bromo-2-pyridinyl)methyl]-1-propan-2-ylpyrazol-3-amine is CC(C)n1ccc(NCc2ccc(Br)cn2)n1.
What is the InChIKey of N-[(5-bromo-2-pyridinyl)methyl]-1-propan-2-ylpyrazol-3-amine?
The InChIKey is DHXMTSRPOVKTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-9(2)17-6-5-12(16-17)15-8-11-4-3-10(13)7-14-11/h3-7,9H,8H2,1-2H3,(H,15,16).
What are the key properties of N-[(5-bromo-2-pyridinyl)methyl]-1-propan-2-ylpyrazol-3-amine?
N-[(5-bromo-2-pyridinyl)methyl]-1-propan-2-ylpyrazol-3-amine has a molecular weight of 295.18 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-pyridinyl)methyl]-1-propan-2-ylpyrazol-3-amine is sourced from PubChem (CID 114094567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).