3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbaldehyde

C15H13N3O — CID 23147992

IUPAC3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccccc2)c(-n2cccc2)c1C=O
InChIInChI=1S/C15H13N3O/c1-12-14(11-19)15(17-9-5-6-10-17)18(16-12)13-7-3-2-4-8-13/h2-11H,1H3
InChIKeyMKCPEHZHKZEKBR-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.78
Rot. Bonds3

About 3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbaldehyde

3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbaldehyde (PubChem CID 23147992) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbaldehyde
PubChem CID23147992
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccccc2)c(-n2cccc2)c1C=O
InChIInChI=1S/C15H13N3O/c1-12-14(11-19)15(17-9-5-6-10-17)18(16-12)13-7-3-2-4-8-13/h2-11H,1H3
InChIKeyMKCPEHZHKZEKBR-UHFFFAOYSA-N
XLogP2.78
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbaldehyde?
The IUPAC name of 3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbaldehyde (CID 23147992) is 3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbaldehyde is Cc1nn(-c2ccccc2)c(-n2cccc2)c1C=O.
What is the InChIKey of 3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbaldehyde?
The InChIKey is MKCPEHZHKZEKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-12-14(11-19)15(17-9-5-6-10-17)18(16-12)13-7-3-2-4-8-13/h2-11H,1H3.
What are the key properties of 3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbaldehyde?
3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbaldehyde has a molecular weight of 251.29 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 23147992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).