N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide

C24H21Cl2FN4O3 — CID 19396588

About N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide

N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide (PubChem CID 19396588) has the molecular formula C24H21Cl2FN4O3 and a molecular weight of 503.36 g/mol. Its IUPAC name is N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
• PubChem CID: 19396588
• Molecular Formula: C24H21Cl2FN4O3
• Molecular Weight: 503.36 g/mol
• Exact Mass: 502.10
• IUPAC Name: N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
• SMILES: O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1nn(Cc2c(F)cccc2Cl)cc1Cl
• InChI: InChI=1S/C24H21Cl2FN4O3/c25-18-9-6-10-20(27)17(18)13-30-14-19(26)22(29-30)28-21(32)11-2-1-5-12-31-23(33)15-7-3-4-8-16(15)24(31)34/h3-4,6-10,14H,1-2,5,11-13H2,(H,28,29,32)
• InChIKey: DJGWYXHOXKJIJS-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.36
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?

The IUPAC name of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide (CID 19396588) is N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide.

What is the SMILES notation for N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?

The canonical SMILES for N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide is O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1nn(Cc2c(F)cccc2Cl)cc1Cl.

What is the InChIKey of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?

The InChIKey is DJGWYXHOXKJIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN4O3/c25-18-9-6-10-20(27)17(18)13-30-14-19(26)22(29-30)28-21(32)11-2-1-5-12-31-23(33)15-7-3-4-8-16(15)24(31)34/h3-4,6-10,14H,1-2,5,11-13H2,(H,28,29,32).

What are the key properties of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?

N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide has a molecular weight of 503.36 g/mol, XLogP of 5.17, 9 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-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide is sourced from PubChem (CID 19396588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).