3-N-butyl-1-methylpyrazole-3,4-diamine

C8H16N4 — CID 90481031

IUPAC3-N-butyl-1-methylpyrazole-3,4-diamine
SMILESCCCCNc1nn(C)cc1N
InChIInChI=1S/C8H16N4/c1-3-4-5-10-8-7(9)6-12(2)11-8/h6H,3-5,9H2,1-2H3,(H,10,11)
InChIKeyDINRHFIAHGVYIO-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.21
Rot. Bonds4

About 3-N-butyl-1-methylpyrazole-3,4-diamine

3-N-butyl-1-methylpyrazole-3,4-diamine (PubChem CID 90481031) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-N-butyl-1-methylpyrazole-3,4-diamine.

Molecular Properties

Compound Name3-N-butyl-1-methylpyrazole-3,4-diamine
PubChem CID90481031
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC Name3-N-butyl-1-methylpyrazole-3,4-diamine
SMILESCCCCNc1nn(C)cc1N
InChIInChI=1S/C8H16N4/c1-3-4-5-10-8-7(9)6-12(2)11-8/h6H,3-5,9H2,1-2H3,(H,10,11)
InChIKeyDINRHFIAHGVYIO-UHFFFAOYSA-N
XLogP1.21
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-amino-1-methylpyrazol-3-yl)amino]pentanamide
CID 106234066
3-N-(3-fluoro-3-methylbutyl)-1-methylpyrazole-3,4-diamine
CID 164654726
3-N-[3-(1H-imidazol-2-yl)propyl]-1-methylpyrazole-3,4-diamine
CID 103078919
3-N-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazole-3,4-diamine
CID 103078331
1-methyl-3-N-(3-methylsulfinylbutyl)pyrazole-3,4-diamine
CID 103078897
1-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]pyrazole-3,4-diamine
CID 103078356
3-N-tert-butyl-1-methylpyrazole-3,4-diamine
CID 103077897
4-[(4-amino-1-methylpyrazol-3-yl)amino]-3-methylbutan-1-ol
CID 103078659
1-[(4-amino-1-methylpyrazol-3-yl)amino]-3-ethylpentan-2-ol
CID 106284296
3-N-[2-(dimethylamino)-2-methylpropyl]-1-methylpyrazole-3,4-diamine
CID 103078310
1-ethyl-3-N-propylpyrazole-3,4-diamine;dihydrochloride
CID 102565631
N-butyl-1,3-dimethylpyrazol-4-amine;hydrochloride
CID 126965542

Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-1-methylpyrazole-3,4-diamine?
The IUPAC name of 3-N-butyl-1-methylpyrazole-3,4-diamine (CID 90481031) is 3-N-butyl-1-methylpyrazole-3,4-diamine.
What is the SMILES notation for 3-N-butyl-1-methylpyrazole-3,4-diamine?
The canonical SMILES for 3-N-butyl-1-methylpyrazole-3,4-diamine is CCCCNc1nn(C)cc1N.
What is the InChIKey of 3-N-butyl-1-methylpyrazole-3,4-diamine?
The InChIKey is DINRHFIAHGVYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4/c1-3-4-5-10-8-7(9)6-12(2)11-8/h6H,3-5,9H2,1-2H3,(H,10,11).
What are the key properties of 3-N-butyl-1-methylpyrazole-3,4-diamine?
3-N-butyl-1-methylpyrazole-3,4-diamine has a molecular weight of 168.24 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-1-methylpyrazole-3,4-diamine is sourced from PubChem (CID 90481031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).