2-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenyl]-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide

C29H27N5O3 — CID 139944369

IUPAC2-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenyl]-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide
SMILESCCC(=NO)c1ccc(-c2ccccc2C(=O)Nc2ccc3c(c2)CNC3C(=O)Cn2cccn2)cc1
InChIInChI=1S/C29H27N5O3/c1-2-26(33-37)20-10-8-19(9-11-20)23-6-3-4-7-25(23)29(36)32-22-12-13-24-21(16-22)17-30-28(24)27(35)18-34-15-5-14-31-34/h3-16,28,30,37H,2,17-18H2,1H3,(H,32,36)
InChIKeyBFBVKULVDSFDFI-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.80
Rot. Bonds8

About 2-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenyl]-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide

2-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenyl]-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide (PubChem CID 139944369) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenyl]-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide.

Molecular Properties

Compound Name2-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenyl]-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide
PubChem CID139944369
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name2-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenyl]-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide
SMILESCCC(=NO)c1ccc(-c2ccccc2C(=O)Nc2ccc3c(c2)CNC3C(=O)Cn2cccn2)cc1
InChIInChI=1S/C29H27N5O3/c1-2-26(33-37)20-10-8-19(9-11-20)23-6-3-4-7-25(23)29(36)32-22-12-13-24-21(16-22)17-30-28(24)27(35)18-34-15-5-14-31-34/h3-16,28,30,37H,2,17-18H2,1H3,(H,32,36)
InChIKeyBFBVKULVDSFDFI-UHFFFAOYSA-N
XLogP4.80
TPSA108.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-propanoylphenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide
CID 139944363
2-(4-aminophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide
CID 139944348
N-(1-acetyl-2,3-dihydro-1H-isoindol-5-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139944299
N-(3-fluoro-4-methylphenyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 24630593
N-[4-(diethylcarbamoyl)phenyl]-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 24630760
N-(4-methylsulfanylphenyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 46633143
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 24684483
N-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55635479
2-[4-(pyrazol-1-ylmethyl)phenyl]-N-[4-(thiadiazol-4-yl)phenyl]benzamide
CID 55984553
N-(4-fluoro-3-nitrophenyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 24630815
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 24630817
N-[3-[ethyl(methyl)amino]phenyl]-2-phenylbenzamide
CID 47089077

Frequently Asked Questions

What is the IUPAC name of 2-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenyl]-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide?
The IUPAC name of 2-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenyl]-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide (CID 139944369) is 2-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenyl]-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide.
What is the SMILES notation for 2-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenyl]-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide?
The canonical SMILES for 2-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenyl]-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide is CCC(=NO)c1ccc(-c2ccccc2C(=O)Nc2ccc3c(c2)CNC3C(=O)Cn2cccn2)cc1.
What is the InChIKey of 2-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenyl]-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide?
The InChIKey is BFBVKULVDSFDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-2-26(33-37)20-10-8-19(9-11-20)23-6-3-4-7-25(23)29(36)32-22-12-13-24-21(16-22)17-30-28(24)27(35)18-34-15-5-14-31-34/h3-16,28,30,37H,2,17-18H2,1H3,(H,32,36).
What are the key properties of 2-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenyl]-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide?
2-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenyl]-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide has a molecular weight of 493.57 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenyl]-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide is sourced from PubChem (CID 139944369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).