N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C28H25FN4O3 — CID 46656165

IUPACN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1=O
InChIInChI=1S/C28H25FN4O3/c1-19-28(35)32(24-9-5-6-10-25(24)36-19)16-15-26(34)30-17-21-18-33(23-7-3-2-4-8-23)31-27(21)20-11-13-22(29)14-12-20/h2-14,18-19H,15-17H2,1H3,(H,30,34)
InChIKeyWUPCKPPYOKPJAT-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.50
Rot. Bonds7

About N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 46656165) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID46656165
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC NameN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1=O
InChIInChI=1S/C28H25FN4O3/c1-19-28(35)32(24-9-5-6-10-25(24)36-19)16-15-26(34)30-17-21-18-33(23-7-3-2-4-8-23)31-27(21)20-11-13-22(29)14-12-20/h2-14,18-19H,15-17H2,1H3,(H,30,34)
InChIKeyWUPCKPPYOKPJAT-UHFFFAOYSA-N
XLogP4.50
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 46656165) is N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is CC1Oc2ccccc2N(CCC(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1=O.
What is the InChIKey of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is WUPCKPPYOKPJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-19-28(35)32(24-9-5-6-10-25(24)36-19)16-15-26(34)30-17-21-18-33(23-7-3-2-4-8-23)31-27(21)20-11-13-22(29)14-12-20/h2-14,18-19H,15-17H2,1H3,(H,30,34).
What are the key properties of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 484.53 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 46656165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).