1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde

C9H14N2O — CID 28842828

IUPAC1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde
SMILESCC[C@@H](C)n1cc(C=O)c(C)n1
InChIInChI=1S/C9H14N2O/c1-4-7(2)11-5-9(6-12)8(3)10-11/h5-7H,4H2,1-3H3/t7-/m1/s1
InChIKeyYCCMBBRIQKYQNE-SSDOTTSWSA-N
MW166.22 g/mol
LogP1.98
Rot. Bonds3

About 1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde

1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde (PubChem CID 28842828) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde
PubChem CID28842828
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde
SMILESCC[C@@H](C)n1cc(C=O)c(C)n1
InChIInChI=1S/C9H14N2O/c1-4-7(2)11-5-9(6-12)8(3)10-11/h5-7H,4H2,1-3H3/t7-/m1/s1
InChIKeyYCCMBBRIQKYQNE-SSDOTTSWSA-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-3-(5-methylfuran-2-yl)pyrazole-4-carbaldehyde
CID 61270323
1-butan-2-yl-3-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde
CID 61271475
1-butan-2-yl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
CID 112679183
1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole
CID 95800580
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde
CID 61270717
1-butan-2-yl-3-(2-methyl-3-nitrophenyl)pyrazole-4-carbaldehyde
CID 80556533
1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde
CID 42575026
1-butan-2-yl-3-methylpyrazole-4-carboximidamide
CID 112712318
1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde
CID 61272654
1-butan-2-yl-5-methylpyrazole-3-carbaldehyde
CID 139674965
1-pentan-3-yl-3-pent-4-en-2-ylpyrazole-4-carbaldehyde
CID 63162840
1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde
CID 66407696

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde (CID 28842828) is 1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde is CC[C@@H](C)n1cc(C=O)c(C)n1.
What is the InChIKey of 1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde?
The InChIKey is YCCMBBRIQKYQNE-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H14N2O/c1-4-7(2)11-5-9(6-12)8(3)10-11/h5-7H,4H2,1-3H3/t7-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde?
1-[(2R)-butan-2-yl]-3-methylpyrazole-4-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-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 28842828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).