(3R)-3-acetyl-N-[4-(dimethylamino)-3-methylphenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide

C21H24N4O2 — CID 52846836

IUPAC(3R)-3-acetyl-N-[4-(dimethylamino)-3-methylphenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
SMILESCC(=O)[C@H]1CC(C(=O)Nc2ccc(N(C)C)c(C)c2)=NN1c1ccccc1
InChIInChI=1S/C21H24N4O2/c1-14-12-16(10-11-19(14)24(3)4)22-21(27)18-13-20(15(2)26)25(23-18)17-8-6-5-7-9-17/h5-12,20H,13H2,1-4H3,(H,22,27)/t20-/m1/s1
InChIKeyFKBWLLPYGKERHQ-HXUWFJFHSA-N
MW364.45 g/mol
LogP3.22
Rot. Bonds5

About (3R)-3-acetyl-N-[4-(dimethylamino)-3-methylphenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide

(3R)-3-acetyl-N-[4-(dimethylamino)-3-methylphenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 52846836) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (3R)-3-acetyl-N-[4-(dimethylamino)-3-methylphenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3R)-3-acetyl-N-[4-(dimethylamino)-3-methylphenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID52846836
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(3R)-3-acetyl-N-[4-(dimethylamino)-3-methylphenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
SMILESCC(=O)[C@H]1CC(C(=O)Nc2ccc(N(C)C)c(C)c2)=NN1c1ccccc1
InChIInChI=1S/C21H24N4O2/c1-14-12-16(10-11-19(14)24(3)4)22-21(27)18-13-20(15(2)26)25(23-18)17-8-6-5-7-9-17/h5-12,20H,13H2,1-4H3,(H,22,27)/t20-/m1/s1
InChIKeyFKBWLLPYGKERHQ-HXUWFJFHSA-N
XLogP3.22
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetyl-N-[4-(dimethylamino)-3-methylphenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3R)-3-acetyl-N-[4-(dimethylamino)-3-methylphenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide (CID 52846836) is (3R)-3-acetyl-N-[4-(dimethylamino)-3-methylphenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3R)-3-acetyl-N-[4-(dimethylamino)-3-methylphenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3R)-3-acetyl-N-[4-(dimethylamino)-3-methylphenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide is CC(=O)[C@H]1CC(C(=O)Nc2ccc(N(C)C)c(C)c2)=NN1c1ccccc1.
What is the InChIKey of (3R)-3-acetyl-N-[4-(dimethylamino)-3-methylphenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is FKBWLLPYGKERHQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-14-12-16(10-11-19(14)24(3)4)22-21(27)18-13-20(15(2)26)25(23-18)17-8-6-5-7-9-17/h5-12,20H,13H2,1-4H3,(H,22,27)/t20-/m1/s1.
What are the key properties of (3R)-3-acetyl-N-[4-(dimethylamino)-3-methylphenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
(3R)-3-acetyl-N-[4-(dimethylamino)-3-methylphenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetyl-N-[4-(dimethylamino)-3-methylphenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 52846836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).