2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]butan-1-ol

C13H23N3O — CID 134612881

IUPAC2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]butan-1-ol
SMILESCCC(CO)/N=C/c1c(C)nn(C(C)C)c1C
InChIInChI=1S/C13H23N3O/c1-6-12(8-17)14-7-13-10(4)15-16(9(2)3)11(13)5/h7,9,12,17H,6,8H2,1-5H3/b14-7+
InChIKeyVKBMDWUFAMUWGC-VGOFMYFVSA-N
MW237.35 g/mol
LogP2.27
Rot. Bonds5

About 2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]butan-1-ol

2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]butan-1-ol (PubChem CID 134612881) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]butan-1-ol.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]butan-1-ol
PubChem CID134612881
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]butan-1-ol
SMILESCCC(CO)/N=C/c1c(C)nn(C(C)C)c1C
InChIInChI=1S/C13H23N3O/c1-6-12(8-17)14-7-13-10(4)15-16(9(2)3)11(13)5/h7,9,12,17H,6,8H2,1-5H3/b14-7+
InChIKeyVKBMDWUFAMUWGC-VGOFMYFVSA-N
XLogP2.27
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]butan-1-ol?
The IUPAC name of 2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]butan-1-ol (CID 134612881) is 2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]butan-1-ol.
What is the SMILES notation for 2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]butan-1-ol?
The canonical SMILES for 2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]butan-1-ol is CCC(CO)/N=C/c1c(C)nn(C(C)C)c1C.
What is the InChIKey of 2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]butan-1-ol?
The InChIKey is VKBMDWUFAMUWGC-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H23N3O/c1-6-12(8-17)14-7-13-10(4)15-16(9(2)3)11(13)5/h7,9,12,17H,6,8H2,1-5H3/b14-7+.
What are the key properties of 2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]butan-1-ol?
2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]butan-1-ol has a molecular weight of 237.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]butan-1-ol is sourced from PubChem (CID 134612881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).