2-benzyl-1,3-dioxo-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]isoindole-5-carboxamide

C27H22N4O3 — CID 38346112

IUPAC2-benzyl-1,3-dioxo-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]isoindole-5-carboxamide
SMILESO=C(NCc1ccc(Cn2cccn2)cc1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C27H22N4O3/c32-25(28-16-19-7-9-21(10-8-19)17-30-14-4-13-29-30)22-11-12-23-24(15-22)27(34)31(26(23)33)18-20-5-2-1-3-6-20/h1-15H,16-18H2,(H,28,32)
InChIKeyDSGJYMGROAHSPD-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.66
Rot. Bonds7

About 2-benzyl-1,3-dioxo-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]isoindole-5-carboxamide

2-benzyl-1,3-dioxo-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]isoindole-5-carboxamide (PubChem CID 38346112) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-benzyl-1,3-dioxo-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-1,3-dioxo-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]isoindole-5-carboxamide
PubChem CID38346112
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name2-benzyl-1,3-dioxo-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]isoindole-5-carboxamide
SMILESO=C(NCc1ccc(Cn2cccn2)cc1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C27H22N4O3/c32-25(28-16-19-7-9-21(10-8-19)17-30-14-4-13-29-30)22-11-12-23-24(15-22)27(34)31(26(23)33)18-20-5-2-1-3-6-20/h1-15H,16-18H2,(H,28,32)
InChIKeyDSGJYMGROAHSPD-UHFFFAOYSA-N
XLogP3.66
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.66
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-benzyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 1026487
methyl N-[4-[[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]phenyl]carbamate
CID 55732320
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide
CID 55954551
N-benzyl-1,3-dioxo-2-propylisoindole-5-carboxamide
CID 3391897
4-(pyrazol-1-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 18136267
2-benzyl-N-(cyclopropylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 33451204
N-(1H-benzimidazol-2-ylmethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide
CID 112791052
N-[(2-fluorophenyl)methyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 8869243
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide
CID 146154199
4-ethoxy-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 25403941
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(furan-3-ylmethyl)benzamide
CID 55838537

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,3-dioxo-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]isoindole-5-carboxamide?
The IUPAC name of 2-benzyl-1,3-dioxo-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]isoindole-5-carboxamide (CID 38346112) is 2-benzyl-1,3-dioxo-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-benzyl-1,3-dioxo-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]isoindole-5-carboxamide?
The canonical SMILES for 2-benzyl-1,3-dioxo-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]isoindole-5-carboxamide is O=C(NCc1ccc(Cn2cccn2)cc1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 2-benzyl-1,3-dioxo-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]isoindole-5-carboxamide?
The InChIKey is DSGJYMGROAHSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c32-25(28-16-19-7-9-21(10-8-19)17-30-14-4-13-29-30)22-11-12-23-24(15-22)27(34)31(26(23)33)18-20-5-2-1-3-6-20/h1-15H,16-18H2,(H,28,32).
What are the key properties of 2-benzyl-1,3-dioxo-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]isoindole-5-carboxamide?
2-benzyl-1,3-dioxo-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]isoindole-5-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,3-dioxo-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]isoindole-5-carboxamide is sourced from PubChem (CID 38346112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).