N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide

C27H22ClN5O3 — CID 38621778

About N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide

N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 38621778) has the molecular formula C27H22ClN5O3 and a molecular weight of 499.96 g/mol. Its IUPAC name is N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 38621778
• Molecular Formula: C27H22ClN5O3
• Molecular Weight: 499.96 g/mol
• Exact Mass: 499.14
• IUPAC Name: N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
• SMILES: CN(CC(=O)Nc1cccc(Cl)c1)C(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccco1
• InChI: InChI=1S/C27H22ClN5O3/c1-32(17-25(34)30-20-10-5-9-19(28)13-20)27(35)22-14-24(18-7-3-2-4-8-18)31-26-23(22)15-29-33(26)16-21-11-6-12-36-21/h2-15H,16-17H2,1H3,(H,30,34)
• InChIKey: ZPXZJLNRGORKJS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 93.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.96
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 38621778) is N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide is CN(CC(=O)Nc1cccc(Cl)c1)C(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccco1.

What is the InChIKey of N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is ZPXZJLNRGORKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O3/c1-32(17-25(34)30-20-10-5-9-19(28)13-20)27(35)22-14-24(18-7-3-2-4-8-18)31-26-23(22)15-29-33(26)16-21-11-6-12-36-21/h2-15H,16-17H2,1H3,(H,30,34).

What are the key properties of N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide?

N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 499.96 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 38621778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).