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

C31H22N4O3 — CID 19288807

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C31H22N4O3/c36-29(22-12-9-15-25(18-22)35-30(37)26-16-7-8-17-27(26)31(35)38)32-19-23-20-34(24-13-5-2-6-14-24)33-28(23)21-10-3-1-4-11-21/h1-18,20H,19H2,(H,32,36)
InChIKeySQGMVVKQUVEBAP-UHFFFAOYSA-N
MW498.54 g/mol
LogP5.27
Rot. Bonds6

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

3-(1,3-dioxoisoindol-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide (PubChem CID 19288807) has the molecular formula C31H22N4O3 and a molecular weight of 498.54 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
PubChem CID19288807
Molecular FormulaC31H22N4O3
Molecular Weight498.54 g/mol
Exact Mass498.17
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C31H22N4O3/c36-29(22-12-9-15-25(18-22)35-30(37)26-16-7-8-17-27(26)31(35)38)32-19-23-20-34(24-13-5-2-6-14-24)33-28(23)21-10-3-1-4-11-21/h1-18,20H,19H2,(H,32,36)
InChIKeySQGMVVKQUVEBAP-UHFFFAOYSA-N
XLogP5.27
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 55.27
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-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 27864271
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(methoxymethyl)benzamide
CID 24548704
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290337
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethylpyrazole-4-carboxamide
CID 19281007
3-fluoro-N-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2-oxoethyl]benzamide
CID 24551889
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 24548793
3-(1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)benzamide
CID 4168644
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290273
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 55381378
3-[(2,4-dimethylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290281
N-[(1,3-diphenylpyrazol-4-yl)methyl]-4-(methanesulfonamido)benzamide
CID 42116246
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-6-methylpyridine-3-carboxamide
CID 46511717

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide (CID 19288807) is 3-(1,3-dioxoisoindol-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide is O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide?
The InChIKey is SQGMVVKQUVEBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O3/c36-29(22-12-9-15-25(18-22)35-30(37)26-16-7-8-17-27(26)31(35)38)32-19-23-20-34(24-13-5-2-6-14-24)33-28(23)21-10-3-1-4-11-21/h1-18,20H,19H2,(H,32,36).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide?
3-(1,3-dioxoisoindol-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide has a molecular weight of 498.54 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 19288807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).