1-butan-2-yl-5-methylpyrazole-3-carbaldehyde

C9H14N2O — CID 139674965

IUPAC1-butan-2-yl-5-methylpyrazole-3-carbaldehyde
SMILESCCC(C)n1nc(C=O)cc1C
InChIInChI=1S/C9H14N2O/c1-4-7(2)11-8(3)5-9(6-12)10-11/h5-7H,4H2,1-3H3
InChIKeyKKQUXUJOARGMOK-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.98
Rot. Bonds3

About 1-butan-2-yl-5-methylpyrazole-3-carbaldehyde

1-butan-2-yl-5-methylpyrazole-3-carbaldehyde (PubChem CID 139674965) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-butan-2-yl-5-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-butan-2-yl-5-methylpyrazole-3-carbaldehyde
PubChem CID139674965
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-butan-2-yl-5-methylpyrazole-3-carbaldehyde
SMILESCCC(C)n1nc(C=O)cc1C
InChIInChI=1S/C9H14N2O/c1-4-7(2)11-8(3)5-9(6-12)10-11/h5-7H,4H2,1-3H3
InChIKeyKKQUXUJOARGMOK-UHFFFAOYSA-N
XLogP1.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139675413
1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde
CID 61272654
1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde
CID 28842828
1-cyclopropyl-5-methylpyrazole-3-carbaldehyde
CID 115011794
1-butan-2-yl-3,5-dimethyl-1,2,4-triazole
CID 58381615
3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 130652830
3-ethyl-5-methyl-1-propan-2-ylpyrazole
CID 58977189
N'-[1-[(2R)-butan-2-yl]-5-methylpyrazol-3-yl]-N-(5-chloro-2-fluorophenyl)oxamide
CID 99801692
1-butan-2-yl-4-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135600424
1-butan-2-yl-5-methyl-N-[(4-methylthiadiazol-5-yl)methyl]pyrazol-3-amine
CID 138057350
1-butan-2-yl-3-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde
CID 61271475
1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde
CID 42575026

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-methylpyrazole-3-carbaldehyde?
The IUPAC name of 1-butan-2-yl-5-methylpyrazole-3-carbaldehyde (CID 139674965) is 1-butan-2-yl-5-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 1-butan-2-yl-5-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 1-butan-2-yl-5-methylpyrazole-3-carbaldehyde is CCC(C)n1nc(C=O)cc1C.
What is the InChIKey of 1-butan-2-yl-5-methylpyrazole-3-carbaldehyde?
The InChIKey is KKQUXUJOARGMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-4-7(2)11-8(3)5-9(6-12)10-11/h5-7H,4H2,1-3H3.
What are the key properties of 1-butan-2-yl-5-methylpyrazole-3-carbaldehyde?
1-butan-2-yl-5-methylpyrazole-3-carbaldehyde has a molecular weight of 166.22 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 139674965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).