2-(4-aminophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide

C26H23N5O2 — CID 139944348

IUPAC2-(4-aminophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide
SMILESNc1ccc(-c2ccccc2C(=O)Nc2ccc3c(c2)CNC3C(=O)Cn2cccn2)cc1
InChIInChI=1S/C26H23N5O2/c27-19-8-6-17(7-9-19)21-4-1-2-5-23(21)26(33)30-20-10-11-22-18(14-20)15-28-25(22)24(32)16-31-13-3-12-29-31/h1-14,25,28H,15-16,27H2,(H,30,33)
InChIKeyJGVNNLCZYVGRFY-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.80
Rot. Bonds6

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

2-(4-aminophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide (PubChem CID 139944348) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide
PubChem CID139944348
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name2-(4-aminophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide
SMILESNc1ccc(-c2ccccc2C(=O)Nc2ccc3c(c2)CNC3C(=O)Cn2cccn2)cc1
InChIInChI=1S/C26H23N5O2/c27-19-8-6-17(7-9-19)21-4-1-2-5-23(21)26(33)30-20-10-11-22-18(14-20)15-28-25(22)24(32)16-31-13-3-12-29-31/h1-14,25,28H,15-16,27H2,(H,30,33)
InChIKeyJGVNNLCZYVGRFY-UHFFFAOYSA-N
XLogP3.80
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(C-ethyl-N-hydroxycarbonimidoyl)phenyl]-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide
CID 139944369
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-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 24684483
3-amino-N-[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139944324
N-(4-methylsulfanylphenyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 46633143
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-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55635479
N-[4-(diethylcarbamoyl)phenyl]-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 24630760
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 24630817

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide?
The IUPAC name of 2-(4-aminophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide (CID 139944348) is 2-(4-aminophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide.
What is the SMILES notation for 2-(4-aminophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide?
The canonical SMILES for 2-(4-aminophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide is Nc1ccc(-c2ccccc2C(=O)Nc2ccc3c(c2)CNC3C(=O)Cn2cccn2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide?
The InChIKey is JGVNNLCZYVGRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c27-19-8-6-17(7-9-19)21-4-1-2-5-23(21)26(33)30-20-10-11-22-18(14-20)15-28-25(22)24(32)16-31-13-3-12-29-31/h1-14,25,28H,15-16,27H2,(H,30,33).
What are the key properties of 2-(4-aminophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide?
2-(4-aminophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide has a molecular weight of 437.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide is sourced from PubChem (CID 139944348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).