N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide

C25H16Cl2N4O3 — CID 19287779

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

N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 19287779) has the molecular formula C25H16Cl2N4O3 and a molecular weight of 491.33 g/mol. Its IUPAC name is N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
• PubChem CID: 19287779
• Molecular Formula: C25H16Cl2N4O3
• Molecular Weight: 491.33 g/mol
• Exact Mass: 490.06
• IUPAC Name: N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
• SMILES: O=C(Nc1nn(Cc2ccccc2Cl)cc1Cl)c1cccc(N2C(=O)c3ccccc3C2=O)c1
• InChI: InChI=1S/C25H16Cl2N4O3/c26-20-11-4-1-6-16(20)13-30-14-21(27)22(29-30)28-23(32)15-7-5-8-17(12-15)31-24(33)18-9-2-3-10-19(18)25(31)34/h1-12,14H,13H2,(H,28,29,32)
• InChIKey: QSJYYKXCCWNSOW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.33
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?

The IUPAC name of N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide (CID 19287779) is N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide.

What is the SMILES notation for N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?

The canonical SMILES for N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide is O=C(Nc1nn(Cc2ccccc2Cl)cc1Cl)c1cccc(N2C(=O)c3ccccc3C2=O)c1.

What is the InChIKey of N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?

The InChIKey is QSJYYKXCCWNSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N4O3/c26-20-11-4-1-6-16(20)13-30-14-21(27)22(29-30)28-23(32)15-7-5-8-17(12-15)31-24(33)18-9-2-3-10-19(18)25(31)34/h1-12,14H,13H2,(H,28,29,32).

What are the key properties of N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide?

N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 491.33 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 19287779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).