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

C25H17BrN4O3 — CID 19403856

IUPACN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(Nc1cnn(Cc2ccc(Br)cc2)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C25H17BrN4O3/c26-18-10-8-16(9-11-18)14-29-15-19(13-27-29)28-23(31)17-4-3-5-20(12-17)30-24(32)21-6-1-2-7-22(21)25(30)33/h1-13,15H,14H2,(H,28,31)
InChIKeySYGOMIIUMXRLNI-UHFFFAOYSA-N
MW501.34 g/mol
LogP4.75
Rot. Bonds5

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

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 19403856) has the molecular formula C25H17BrN4O3 and a molecular weight of 501.34 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
PubChem CID19403856
Molecular FormulaC25H17BrN4O3
Molecular Weight501.34 g/mol
Exact Mass500.05
IUPAC NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(Nc1cnn(Cc2ccc(Br)cc2)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C25H17BrN4O3/c26-18-10-8-16(9-11-18)14-29-15-19(13-27-29)28-23(31)17-4-3-5-20(12-17)30-24(32)21-6-1-2-7-22(21)25(30)33/h1-13,15H,14H2,(H,28,31)
InChIKeySYGOMIIUMXRLNI-UHFFFAOYSA-N
XLogP4.75
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.34
LogP ≤ 54.75
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
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-(1,3-dioxoisoindol-2-yl)benzamide
CID 19410347
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide
CID 19404043
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
CID 19403842
3-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]benzamide
CID 19403863
3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471227
2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]isoindole-1,3-dione
CID 168518090
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19403933
3-bromo-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19336537
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-cyanobenzamide
CID 35277892
3-[(4-bromophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338210

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide (CID 19403856) is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide is O=C(Nc1cnn(Cc2ccc(Br)cc2)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?
The InChIKey is SYGOMIIUMXRLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN4O3/c26-18-10-8-16(9-11-18)14-29-15-19(13-27-29)28-23(31)17-4-3-5-20(12-17)30-24(32)21-6-1-2-7-22(21)25(30)33/h1-13,15H,14H2,(H,28,31).
What are the key properties of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 501.34 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 19403856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).