2-[4-(3-formyl-4-methoxy-5-methylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide

C16H19N3O3 — CID 171919543

IUPAC2-[4-(3-formyl-4-methoxy-5-methylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCOc1c(C)cc(-c2cnn(CC(=O)N(C)C)c2)cc1C=O
InChIInChI=1S/C16H19N3O3/c1-11-5-12(6-13(10-20)16(11)22-4)14-7-17-19(8-14)9-15(21)18(2)3/h5-8,10H,9H2,1-4H3
InChIKeyWNARGXQSDWAFSO-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.77
Rot. Bonds5

About 2-[4-(3-formyl-4-methoxy-5-methylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide

2-[4-(3-formyl-4-methoxy-5-methylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 171919543) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[4-(3-formyl-4-methoxy-5-methylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-(3-formyl-4-methoxy-5-methylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide
PubChem CID171919543
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-[4-(3-formyl-4-methoxy-5-methylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCOc1c(C)cc(-c2cnn(CC(=O)N(C)C)c2)cc1C=O
InChIInChI=1S/C16H19N3O3/c1-11-5-12(6-13(10-20)16(11)22-4)14-7-17-19(8-14)9-15(21)18(2)3/h5-8,10H,9H2,1-4H3
InChIKeyWNARGXQSDWAFSO-UHFFFAOYSA-N
XLogP1.77
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-formyl-4-methoxy-5-methylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-(3-formyl-4-methoxy-5-methylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide (CID 171919543) is 2-[4-(3-formyl-4-methoxy-5-methylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-(3-formyl-4-methoxy-5-methylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-(3-formyl-4-methoxy-5-methylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide is COc1c(C)cc(-c2cnn(CC(=O)N(C)C)c2)cc1C=O.
What is the InChIKey of 2-[4-(3-formyl-4-methoxy-5-methylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is WNARGXQSDWAFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-11-5-12(6-13(10-20)16(11)22-4)14-7-17-19(8-14)9-15(21)18(2)3/h5-8,10H,9H2,1-4H3.
What are the key properties of 2-[4-(3-formyl-4-methoxy-5-methylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide?
2-[4-(3-formyl-4-methoxy-5-methylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 301.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-formyl-4-methoxy-5-methylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 171919543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).