N-butyl-3-methyl-1-(2-methylpropyl)pyrazol-4-amine

C12H23N3 — CID 122168927

IUPACN-butyl-3-methyl-1-(2-methylpropyl)pyrazol-4-amine
SMILESCCCCNc1cn(CC(C)C)nc1C
InChIInChI=1S/C12H23N3/c1-5-6-7-13-12-9-15(8-10(2)3)14-11(12)4/h9-10,13H,5-8H2,1-4H3
InChIKeyJEKRRKXPQADKAA-UHFFFAOYSA-N
MW209.34 g/mol
LogP3.06
Rot. Bonds6

About N-butyl-3-methyl-1-(2-methylpropyl)pyrazol-4-amine

N-butyl-3-methyl-1-(2-methylpropyl)pyrazol-4-amine (PubChem CID 122168927) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is N-butyl-3-methyl-1-(2-methylpropyl)pyrazol-4-amine.

Molecular Properties

Compound NameN-butyl-3-methyl-1-(2-methylpropyl)pyrazol-4-amine
PubChem CID122168927
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC NameN-butyl-3-methyl-1-(2-methylpropyl)pyrazol-4-amine
SMILESCCCCNc1cn(CC(C)C)nc1C
InChIInChI=1S/C12H23N3/c1-5-6-7-13-12-9-15(8-10(2)3)14-11(12)4/h9-10,13H,5-8H2,1-4H3
InChIKeyJEKRRKXPQADKAA-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
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-butyl-3-methyl-1-(2-methylpropyl)pyrazol-4-amine?
The IUPAC name of N-butyl-3-methyl-1-(2-methylpropyl)pyrazol-4-amine (CID 122168927) is N-butyl-3-methyl-1-(2-methylpropyl)pyrazol-4-amine.
What is the SMILES notation for N-butyl-3-methyl-1-(2-methylpropyl)pyrazol-4-amine?
The canonical SMILES for N-butyl-3-methyl-1-(2-methylpropyl)pyrazol-4-amine is CCCCNc1cn(CC(C)C)nc1C.
What is the InChIKey of N-butyl-3-methyl-1-(2-methylpropyl)pyrazol-4-amine?
The InChIKey is JEKRRKXPQADKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-5-6-7-13-12-9-15(8-10(2)3)14-11(12)4/h9-10,13H,5-8H2,1-4H3.
What are the key properties of N-butyl-3-methyl-1-(2-methylpropyl)pyrazol-4-amine?
N-butyl-3-methyl-1-(2-methylpropyl)pyrazol-4-amine has a molecular weight of 209.34 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methyl-1-(2-methylpropyl)pyrazol-4-amine is sourced from PubChem (CID 122168927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).