1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde

C13H17N3O — CID 66407696

IUPAC1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde
SMILESCCC(C)n1ccc(Cn2ccc(C=O)c2)n1
InChIInChI=1S/C13H17N3O/c1-3-11(2)16-7-5-13(14-16)9-15-6-4-12(8-15)10-17/h4-8,10-11H,3,9H2,1-2H3
InChIKeyGYPUPRFJOTWEJD-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.52
Rot. Bonds5

About 1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde

1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde (PubChem CID 66407696) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde
PubChem CID66407696
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde
SMILESCCC(C)n1ccc(Cn2ccc(C=O)c2)n1
InChIInChI=1S/C13H17N3O/c1-3-11(2)16-7-5-13(14-16)9-15-6-4-12(8-15)10-17/h4-8,10-11H,3,9H2,1-2H3
InChIKeyGYPUPRFJOTWEJD-UHFFFAOYSA-N
XLogP2.52
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.52
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-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105948
1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]propan-1-ol
CID 79104672
1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
CID 79097208
2-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]imidazol-4-yl]ethanamine
CID 79983158
N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719105
1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde
CID 42575026
1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde
CID 66407704
3-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzaldehyde
CID 64800173
1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105136
1-pentan-3-yl-3-(pyrrol-1-ylmethyl)pyrazole
CID 64779775
2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid
CID 64785581
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid
CID 114695973

Frequently Asked Questions

What is the IUPAC name of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde?
The IUPAC name of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde (CID 66407696) is 1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde is CCC(C)n1ccc(Cn2ccc(C=O)c2)n1.
What is the InChIKey of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde?
The InChIKey is GYPUPRFJOTWEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-3-11(2)16-7-5-13(14-16)9-15-6-4-12(8-15)10-17/h4-8,10-11H,3,9H2,1-2H3.
What are the key properties of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde?
1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde has a molecular weight of 231.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 66407696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).