2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]-N,N-dimethylacetamide

C22H21FN4O3 — CID 59281304

IUPAC2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCc1nn(CC(=O)N(C)C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H21FN4O3/c1-13-21(15-6-9-18-17(10-15)24-19(28)12-30-18)22(14-4-7-16(23)8-5-14)27(25-13)11-20(29)26(2)3/h4-10H,11-12H2,1-3H3,(H,24,28)
InChIKeyYYILJAQYGQEGSW-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.08
Rot. Bonds4

About 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]-N,N-dimethylacetamide

2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 59281304) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]-N,N-dimethylacetamide
PubChem CID59281304
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCc1nn(CC(=O)N(C)C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H21FN4O3/c1-13-21(15-6-9-18-17(10-15)24-19(28)12-30-18)22(14-4-7-16(23)8-5-14)27(25-13)11-20(29)26(2)3/h4-10H,11-12H2,1-3H3,(H,24,28)
InChIKeyYYILJAQYGQEGSW-UHFFFAOYSA-N
XLogP3.08
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]-N,N-dimethylacetamide (CID 59281304) is 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]-N,N-dimethylacetamide is Cc1nn(CC(=O)N(C)C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is YYILJAQYGQEGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-13-21(15-6-9-18-17(10-15)24-19(28)12-30-18)22(14-4-7-16(23)8-5-14)27(25-13)11-20(29)26(2)3/h4-10H,11-12H2,1-3H3,(H,24,28).
What are the key properties of 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]-N,N-dimethylacetamide?
2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 408.43 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 59281304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).