N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pentan-1-amine

C12H23N3 — CID 28612057

IUPACN-[(1,3,5-trimethylpyrazol-4-yl)methyl]pentan-1-amine
SMILESCCCCCNCc1c(C)nn(C)c1C
InChIInChI=1S/C12H23N3/c1-5-6-7-8-13-9-12-10(2)14-15(4)11(12)3/h13H,5-9H2,1-4H3
InChIKeyVAVYKIXDZXAFSK-UHFFFAOYSA-N
MW209.34 g/mol
LogP2.32
Rot. Bonds6

About N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pentan-1-amine

N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pentan-1-amine (PubChem CID 28612057) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pentan-1-amine.

Molecular Properties

Compound NameN-[(1,3,5-trimethylpyrazol-4-yl)methyl]pentan-1-amine
PubChem CID28612057
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC NameN-[(1,3,5-trimethylpyrazol-4-yl)methyl]pentan-1-amine
SMILESCCCCCNCc1c(C)nn(C)c1C
InChIInChI=1S/C12H23N3/c1-5-6-7-8-13-9-12-10(2)14-15(4)11(12)3/h13H,5-9H2,1-4H3
InChIKeyVAVYKIXDZXAFSK-UHFFFAOYSA-N
XLogP2.32
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pentan-1-amine?
The IUPAC name of N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pentan-1-amine (CID 28612057) is N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pentan-1-amine.
What is the SMILES notation for N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pentan-1-amine?
The canonical SMILES for N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pentan-1-amine is CCCCCNCc1c(C)nn(C)c1C.
What is the InChIKey of N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pentan-1-amine?
The InChIKey is VAVYKIXDZXAFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-5-6-7-8-13-9-12-10(2)14-15(4)11(12)3/h13H,5-9H2,1-4H3.
What are the key properties of N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pentan-1-amine?
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pentan-1-amine has a molecular weight of 209.34 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pentan-1-amine is sourced from PubChem (CID 28612057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).