1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5-propan-2-ylpyrazole-4-carboxamide

C21H19FN4O3 — CID 31993797

IUPAC1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccc3c(c2)NC(=O)CO3)cnn1-c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O3/c1-12(2)20-16(10-23-26(20)15-6-3-13(22)4-7-15)21(28)24-14-5-8-18-17(9-14)25-19(27)11-29-18/h3-10,12H,11H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyPDIQMEVNLHJGHI-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.72
Rot. Bonds4

About 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5-propan-2-ylpyrazole-4-carboxamide

1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 31993797) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5-propan-2-ylpyrazole-4-carboxamide
PubChem CID31993797
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccc3c(c2)NC(=O)CO3)cnn1-c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O3/c1-12(2)20-16(10-23-26(20)15-6-3-13(22)4-7-15)21(28)24-14-5-8-18-17(9-14)25-19(27)11-29-18/h3-10,12H,11H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyPDIQMEVNLHJGHI-UHFFFAOYSA-N
XLogP3.72
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide
CID 31887523
N-(4-acetamidophenyl)-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 31882537
1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24610301
2,3,4,5-tetrafluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 32974831
4-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 35529721
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-propan-2-ylquinoline-4-carboxamide
CID 51207763
2-(4-fluorophenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 17011277
N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 31855056
2-[(4-fluorophenyl)methoxy]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 51153524
6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 43181500
5-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-3-carboxamide
CID 35528644
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carboxamide
CID 47177463

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5-propan-2-ylpyrazole-4-carboxamide (CID 31993797) is 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5-propan-2-ylpyrazole-4-carboxamide is CC(C)c1c(C(=O)Nc2ccc3c(c2)NC(=O)CO3)cnn1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is PDIQMEVNLHJGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-12(2)20-16(10-23-26(20)15-6-3-13(22)4-7-15)21(28)24-14-5-8-18-17(9-14)25-19(27)11-29-18/h3-10,12H,11H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5-propan-2-ylpyrazole-4-carboxamide?
1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 31993797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).