4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

C21H19N3O3 — CID 54140337

IUPAC4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCN(C)c1ccc(C=C=Cc2c(C(=O)O)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H19N3O3/c1-23(2)16-13-11-15(12-14-16)7-6-10-18-19(21(26)27)22-24(20(18)25)17-8-4-3-5-9-17/h3-5,7-14,22H,1-2H3,(H,26,27)
InChIKeyOAQNRMHCJJYWGY-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.26
Rot. Bonds5

About 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (PubChem CID 54140337) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
PubChem CID54140337
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCN(C)c1ccc(C=C=Cc2c(C(=O)O)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H19N3O3/c1-23(2)16-13-11-15(12-14-16)7-6-10-18-19(21(26)27)22-24(20(18)25)17-8-4-3-5-9-17/h3-5,7-14,22H,1-2H3,(H,26,27)
InChIKeyOAQNRMHCJJYWGY-UHFFFAOYSA-N
XLogP3.26
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (CID 54140337) is 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is CN(C)c1ccc(C=C=Cc2c(C(=O)O)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
The InChIKey is OAQNRMHCJJYWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-23(2)16-13-11-15(12-14-16)7-6-10-18-19(21(26)27)22-24(20(18)25)17-8-4-3-5-9-17/h3-5,7-14,22H,1-2H3,(H,26,27).
What are the key properties of 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?
4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 54140337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).