N-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]-4-fluorobenzamide

C26H20FN5O2 — CID 135433301

IUPACN-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]-4-fluorobenzamide
SMILESCc1c(/N=C2\N=C(NC(=O)c3ccc(F)cc3)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H20FN5O2/c1-16-22(26(34)32(31(16)2)19-8-4-3-5-9-19)28-23-20-10-6-7-11-21(20)24(29-23)30-25(33)17-12-14-18(27)15-13-17/h3-15H,1-2H3,(H,28,29,30,33)
InChIKeyMUZZAZQSEDUYAF-UHFFFAOYSA-N
MW453.48 g/mol
LogP3.89
Rot. Bonds3

About N-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]-4-fluorobenzamide

N-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]-4-fluorobenzamide (PubChem CID 135433301) has the molecular formula C26H20FN5O2 and a molecular weight of 453.48 g/mol. Its IUPAC name is N-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]-4-fluorobenzamide
PubChem CID135433301
Molecular FormulaC26H20FN5O2
Molecular Weight453.48 g/mol
Exact Mass453.16
IUPAC NameN-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]-4-fluorobenzamide
SMILESCc1c(/N=C2\N=C(NC(=O)c3ccc(F)cc3)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H20FN5O2/c1-16-22(26(34)32(31(16)2)19-8-4-3-5-9-19)28-23-20-10-6-7-11-21(20)24(29-23)30-25(33)17-12-14-18(27)15-13-17/h3-15H,1-2H3,(H,28,29,30,33)
InChIKeyMUZZAZQSEDUYAF-UHFFFAOYSA-N
XLogP3.89
TPSA80.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]-4-fluorobenzamide?
The IUPAC name of N-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]-4-fluorobenzamide (CID 135433301) is N-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]-4-fluorobenzamide?
The canonical SMILES for N-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]-4-fluorobenzamide is Cc1c(/N=C2\N=C(NC(=O)c3ccc(F)cc3)c3ccccc32)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]-4-fluorobenzamide?
The InChIKey is MUZZAZQSEDUYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O2/c1-16-22(26(34)32(31(16)2)19-8-4-3-5-9-19)28-23-20-10-6-7-11-21(20)24(29-23)30-25(33)17-12-14-18(27)15-13-17/h3-15H,1-2H3,(H,28,29,30,33).
What are the key properties of N-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]-4-fluorobenzamide?
N-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]-4-fluorobenzamide has a molecular weight of 453.48 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]-4-fluorobenzamide is sourced from PubChem (CID 135433301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).