3,4-dichloro-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide

C29H22Cl2N4O3 — CID 1060749

About 3,4-dichloro-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide

3,4-dichloro-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 1060749) has the molecular formula C29H22Cl2N4O3 and a molecular weight of 545.43 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 1060749
• Molecular Formula: C29H22Cl2N4O3
• Molecular Weight: 545.43 g/mol
• Exact Mass: 544.11
• IUPAC Name: 3,4-dichloro-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
• SMILES: O=C(CN(Cc1ccco1)C(=O)c1ccc(Cl)c(Cl)c1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
• InChI: InChI=1S/C29H22Cl2N4O3/c30-24-14-13-21(16-25(24)31)29(37)34(18-23-12-7-15-38-23)19-28(36)32-27-17-26(20-8-3-1-4-9-20)33-35(27)22-10-5-2-6-11-22/h1-17H,18-19H2,(H,32,36)
• InChIKey: XELZNPHHLZHEGP-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.43
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide?

The IUPAC name of 3,4-dichloro-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide (CID 1060749) is 3,4-dichloro-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide.

What is the SMILES notation for 3,4-dichloro-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide?

The canonical SMILES for 3,4-dichloro-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide is O=C(CN(Cc1ccco1)C(=O)c1ccc(Cl)c(Cl)c1)Nc1cc(-c2ccccc2)nn1-c1ccccc1.

What is the InChIKey of 3,4-dichloro-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide?

The InChIKey is XELZNPHHLZHEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N4O3/c30-24-14-13-21(16-25(24)31)29(37)34(18-23-12-7-15-38-23)19-28(36)32-27-17-26(20-8-3-1-4-9-20)33-35(27)22-10-5-2-6-11-22/h1-17H,18-19H2,(H,32,36).

What are the key properties of 3,4-dichloro-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide?

3,4-dichloro-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 545.43 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 1060749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).