2-[(1-methylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine

C12H21N3 — CID 79330103

IUPAC2-[(1-methylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1cnn(C)c1)CC
InChIInChI=1S/C12H21N3/c1-4-6-13-8-11(5-2)7-12-9-14-15(3)10-12/h7,9-10,13H,4-6,8H2,1-3H3
InChIKeyILHHMBAXIPXVKE-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.21
Rot. Bonds6

About 2-[(1-methylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine

2-[(1-methylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine (PubChem CID 79330103) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine
PubChem CID79330103
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name2-[(1-methylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1cnn(C)c1)CC
InChIInChI=1S/C12H21N3/c1-4-6-13-8-11(5-2)7-12-9-14-15(3)10-12/h7,9-10,13H,4-6,8H2,1-3H3
InChIKeyILHHMBAXIPXVKE-UHFFFAOYSA-N
XLogP2.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.21
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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Related Compounds

2-[(1-phenylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine
CID 79329897
2-methyl-N-propyl-3-(1-propylpyrazol-4-yl)prop-2-en-1-amine
CID 103573610
2-[(4-ethylphenyl)methylidene]-N-propylbutan-1-amine
CID 79329321
2-[(1-ethylpyrazol-4-yl)methylidene]-N-methylbutan-1-amine
CID 103571007
1-methyl-4-(2-methylprop-1-enyl)pyrazole
CID 155941655
(2Z)-2-[(1-propylpyrazol-4-yl)methylidene]butan-1-ol
CID 103573573
2-methyl-3-(1-methylpyrazol-4-yl)prop-2-en-1-amine
CID 79329731
2-[(1-ethylpyrazol-4-yl)methylidene]-N-propan-2-ylbutan-1-amine
CID 103571010
(2E)-2-[(2-methylquinolin-6-yl)methylidene]-N-propylbutan-1-amine
CID 105379764
N-propyl-2-(quinoxalin-2-ylmethylidene)butan-1-amine
CID 79330093
2-[(4-methyl-1,3-thiazol-2-yl)methylidene]-N-propylbutan-1-amine
CID 104772187
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine
CID 79329095

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine (CID 79330103) is 2-[(1-methylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine is CCCNCC(=Cc1cnn(C)c1)CC.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine?
The InChIKey is ILHHMBAXIPXVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-4-6-13-8-11(5-2)7-12-9-14-15(3)10-12/h7,9-10,13H,4-6,8H2,1-3H3.
What are the key properties of 2-[(1-methylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine?
2-[(1-methylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine has a molecular weight of 207.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine is sourced from PubChem (CID 79330103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).