1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde

C10H16N2O — CID 61272654

IUPAC1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCCC(C)n1nc(C)c(C=O)c1C
InChIInChI=1S/C10H16N2O/c1-5-7(2)12-9(4)10(6-13)8(3)11-12/h6-7H,5H2,1-4H3
InChIKeyJWQFGSNYTCIOFY-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.28
Rot. Bonds3

About 1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde

1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde (PubChem CID 61272654) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde
PubChem CID61272654
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCCC(C)n1nc(C)c(C=O)c1C
InChIInChI=1S/C10H16N2O/c1-5-7(2)12-9(4)10(6-13)8(3)11-12/h6-7H,5H2,1-4H3
InChIKeyJWQFGSNYTCIOFY-UHFFFAOYSA-N
XLogP2.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.28
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-(1,1-dioxo-1lambda6-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 4961852
trimethyl-1H-pyrazole-4-carbonyl chloride
CID 13637622
3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid
CID 653648
1-Ethyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 3157461
1-(trimethyl-1H-pyrazol-4-yl)ethan-1-one
CID 136903
1,3,5-trimethyl-1H-pyrazole-4-carboxaldehyde
CID 736515
3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid
CID 2984081
4-Formyl-3,5-dimethyl-1H-pyrazole-1-propanoic acid
CID 30491485
3,5-Dimethyl-1-propyl-1H-pyrazole-4-carbaldehyde
CID 6486756
1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 24693890
methyl 3-(4-formyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoate
CID 30491482
1-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 54593716

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde (CID 61272654) is 1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde is CCC(C)n1nc(C)c(C=O)c1C.
What is the InChIKey of 1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde?
The InChIKey is JWQFGSNYTCIOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-5-7(2)12-9(4)10(6-13)8(3)11-12/h6-7H,5H2,1-4H3.
What are the key properties of 1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde?
1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde has a molecular weight of 180.25 g/mol, XLogP of 2.28, 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-3,5-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 61272654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).