1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde

C8H12N2O — CID 42575026

IUPAC1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde
SMILESCC[C@H](C)n1cc(C=O)cn1
InChIInChI=1S/C8H12N2O/c1-3-7(2)10-5-8(6-11)4-9-10/h4-7H,3H2,1-2H3/t7-/m0/s1
InChIKeyAULIHUMPHCEXEU-ZETCQYMHSA-N
MW152.20 g/mol
LogP1.67
Rot. Bonds3

About 1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde

1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde (PubChem CID 42575026) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde
PubChem CID42575026
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde
SMILESCC[C@H](C)n1cc(C=O)cn1
InChIInChI=1S/C8H12N2O/c1-3-7(2)10-5-8(6-11)4-9-10/h4-7H,3H2,1-2H3/t7-/m0/s1
InChIKeyAULIHUMPHCEXEU-ZETCQYMHSA-N
XLogP1.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.67
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

4-bromo-1-[(2S)-butan-2-yl]pyrazole
CID 51892128
1-butan-2-yl-4-ethylpyrazole
CID 153355505
4-(4-formylpyrazol-1-yl)-5-methylhexanenitrile
CID 118995236
1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde
CID 66407696
1-butan-2-ylpyrazole-4-carboxylic acid
CID 61272060
N-[(1-butan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 61270583
1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde
CID 28842828
3-[1-[(2R)-butan-2-yl]pyrazol-4-yl]propan-1-amine
CID 129368046
2-(1-butan-2-ylpyrazol-4-yl)ethanimidamide
CID 112712320
2-(1-propan-2-ylpyrazol-4-yl)oxypyrimidine-5-carbaldehyde
CID 116801891
1-butan-2-yl-4-(3-iodophenyl)pyrazole
CID 79787415
1-(4-butylphenyl)pyrazole-4-carbaldehyde
CID 26183395

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde (CID 42575026) is 1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde is CC[C@H](C)n1cc(C=O)cn1.
What is the InChIKey of 1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde?
The InChIKey is AULIHUMPHCEXEU-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12N2O/c1-3-7(2)10-5-8(6-11)4-9-10/h4-7H,3H2,1-2H3/t7-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde?
1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde has a molecular weight of 152.20 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 42575026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).