N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide

C25H16ClFN4O3 — CID 19410347

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(Nc1cnn(Cc2c(F)cccc2Cl)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C25H16ClFN4O3/c26-21-9-4-10-22(27)20(21)14-30-13-16(12-28-30)29-23(32)15-5-3-6-17(11-15)31-24(33)18-7-1-2-8-19(18)25(31)34/h1-13H,14H2,(H,29,32)
InChIKeyABBYKSVYLONZOF-UHFFFAOYSA-N
MW474.88 g/mol
LogP4.78
Rot. Bonds5

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 19410347) has the molecular formula C25H16ClFN4O3 and a molecular weight of 474.88 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
PubChem CID19410347
Molecular FormulaC25H16ClFN4O3
Molecular Weight474.88 g/mol
Exact Mass474.09
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(Nc1cnn(Cc2c(F)cccc2Cl)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C25H16ClFN4O3/c26-21-9-4-10-22(27)20(21)14-30-13-16(12-28-30)29-23(32)15-5-3-6-17(11-15)31-24(33)18-7-1-2-8-19(18)25(31)34/h1-13H,14H2,(H,29,32)
InChIKeyABBYKSVYLONZOF-UHFFFAOYSA-N
XLogP4.78
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.88
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19336412
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 19403856
3-(1,3-dioxoisoindol-2-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346328
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-(difluoromethoxy)benzamide
CID 19410406
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 19335444
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3,4-dimethoxybenzamide
CID 1244331
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide
CID 35761688
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide
CID 19410382
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-ethoxybenzamide
CID 19410339
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-(difluoromethoxy)-3-ethoxybenzamide
CID 19410483
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-5-carboxamide
CID 19410315
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-methoxy-3-nitrobenzamide
CID 19410376

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide (CID 19410347) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide is O=C(Nc1cnn(Cc2c(F)cccc2Cl)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?
The InChIKey is ABBYKSVYLONZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN4O3/c26-21-9-4-10-22(27)20(21)14-30-13-16(12-28-30)29-23(32)15-5-3-6-17(11-15)31-24(33)18-7-1-2-8-19(18)25(31)34/h1-13H,14H2,(H,29,32).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 474.88 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 19410347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).