N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

C24H23FN6O3 — CID 46604680

IUPACN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC1Oc2ccccc2N(CC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)C1=O
InChIInChI=1S/C24H23FN6O3/c1-15-24(33)30(20-6-2-3-7-21(20)34-15)14-22(32)28-12-4-5-19-18(13-26)23(27)31(29-19)17-10-8-16(25)9-11-17/h2-3,6-11,15H,4-5,12,14,27H2,1H3,(H,28,32)
InChIKeyOCDDHLOICFMEJD-UHFFFAOYSA-N
MW462.49 g/mol
LogP2.33
Rot. Bonds7

About N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 46604680) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID46604680
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC1Oc2ccccc2N(CC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)C1=O
InChIInChI=1S/C24H23FN6O3/c1-15-24(33)30(20-6-2-3-7-21(20)34-15)14-22(32)28-12-4-5-19-18(13-26)23(27)31(29-19)17-10-8-16(25)9-11-17/h2-3,6-11,15H,4-5,12,14,27H2,1H3,(H,28,32)
InChIKeyOCDDHLOICFMEJD-UHFFFAOYSA-N
XLogP2.33
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 46604680) is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is CC1Oc2ccccc2N(CC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)C1=O.
What is the InChIKey of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is OCDDHLOICFMEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3/c1-15-24(33)30(20-6-2-3-7-21(20)34-15)14-22(32)28-12-4-5-19-18(13-26)23(27)31(29-19)17-10-8-16(25)9-11-17/h2-3,6-11,15H,4-5,12,14,27H2,1H3,(H,28,32).
What are the key properties of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 462.49 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 46604680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).