N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1,3-dioxoisoindol-2-yl)benzamide

C21H17BrN4O3 — CID 19323020

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1,3-dioxoisoindol-2-yl)benzamide
SMILESCCn1ncc(Br)c1CNC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H17BrN4O3/c1-2-25-18(17(22)11-24-25)12-23-19(27)13-6-5-7-14(10-13)26-20(28)15-8-3-4-9-16(15)21(26)29/h3-11H,2,12H2,1H3,(H,23,27)
InChIKeyXOUBEYVJGZCMRT-UHFFFAOYSA-N
MW453.30 g/mol
LogP3.40
Rot. Bonds5

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1,3-dioxoisoindol-2-yl)benzamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 19323020) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1,3-dioxoisoindol-2-yl)benzamide
PubChem CID19323020
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1,3-dioxoisoindol-2-yl)benzamide
SMILESCCn1ncc(Br)c1CNC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H17BrN4O3/c1-2-25-18(17(22)11-24-25)12-23-19(27)13-6-5-7-14(10-13)26-20(28)15-8-3-4-9-16(15)21(26)29/h3-11H,2,12H2,1H3,(H,23,27)
InChIKeyXOUBEYVJGZCMRT-UHFFFAOYSA-N
XLogP3.40
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 53.40
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

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-phenylbenzamide
CID 19323151
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19323105
3-(1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)benzamide
CID 4168644
3-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 17171662
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-chlorobenzamide
CID 19322995
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide
CID 19323155
3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enylbenzamide
CID 19177512
2-[4-[(4-bromo-1-ethylpyrazol-5-yl)methylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500739
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19323046
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19323103
3-(1,3-dioxoisoindol-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19288807
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 19403856

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1,3-dioxoisoindol-2-yl)benzamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1,3-dioxoisoindol-2-yl)benzamide (CID 19323020) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1,3-dioxoisoindol-2-yl)benzamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1,3-dioxoisoindol-2-yl)benzamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1,3-dioxoisoindol-2-yl)benzamide is CCn1ncc(Br)c1CNC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1,3-dioxoisoindol-2-yl)benzamide?
The InChIKey is XOUBEYVJGZCMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c1-2-25-18(17(22)11-24-25)12-23-19(27)13-6-5-7-14(10-13)26-20(28)15-8-3-4-9-16(15)21(26)29/h3-11H,2,12H2,1H3,(H,23,27).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1,3-dioxoisoindol-2-yl)benzamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 453.30 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 19323020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).