1-butan-2-yl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde

C12H20N2O2 — CID 112679183

IUPAC1-butan-2-yl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
SMILESCCC(C)n1cc(C=O)c(C(C)COC)n1
InChIInChI=1S/C12H20N2O2/c1-5-10(3)14-6-11(7-15)12(13-14)9(2)8-16-4/h6-7,9-10H,5,8H2,1-4H3
InChIKeyUNMSSXZQFIDZNL-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.42
Rot. Bonds6

About 1-butan-2-yl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde

1-butan-2-yl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde (PubChem CID 112679183) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-butan-2-yl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-butan-2-yl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
PubChem CID112679183
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1-butan-2-yl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
SMILESCCC(C)n1cc(C=O)c(C(C)COC)n1
InChIInChI=1S/C12H20N2O2/c1-5-10(3)14-6-11(7-15)12(13-14)9(2)8-16-4/h6-7,9-10H,5,8H2,1-4H3
InChIKeyUNMSSXZQFIDZNL-UHFFFAOYSA-N
XLogP2.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde
CID 28842828
1-(3,5-dimethylphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
CID 115996139
1-cyclohexyl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
CID 112679178
1-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
CID 112679150
1-pentan-3-yl-3-pent-4-en-2-ylpyrazole-4-carbaldehyde
CID 63162840
1-(3-methoxyphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
CID 114798287
1-(3-fluorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
CID 112679187
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-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde
CID 61270717
4-bromo-1-butan-2-yl-3-(methoxymethyl)pyrazole
CID 122170622
1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde
CID 42575026

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-butan-2-yl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde (CID 112679183) is 1-butan-2-yl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-butan-2-yl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-butan-2-yl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde is CCC(C)n1cc(C=O)c(C(C)COC)n1.
What is the InChIKey of 1-butan-2-yl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is UNMSSXZQFIDZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-5-10(3)14-6-11(7-15)12(13-14)9(2)8-16-4/h6-7,9-10H,5,8H2,1-4H3.
What are the key properties of 1-butan-2-yl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde?
1-butan-2-yl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 224.30 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 112679183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).