3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]pyrazole-5-carboxamide

C27H24N6O4 — CID 122309042

About 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]pyrazole-5-carboxamide

3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]pyrazole-5-carboxamide (PubChem CID 122309042) has the molecular formula C27H24N6O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]pyrazole-5-carboxamide
• PubChem CID: 122309042
• Molecular Formula: C27H24N6O4
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.19
• IUPAC Name: 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]pyrazole-5-carboxamide
• SMILES: COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc(Oc4cc(-n5cccc5)ncn4)cc3)n(C)n2)c1
• InChI: InChI=1S/C27H24N6O4/c1-32-23(15-22(31-32)21-14-20(35-2)10-11-24(21)36-3)27(34)30-18-6-8-19(9-7-18)37-26-16-25(28-17-29-26)33-12-4-5-13-33/h4-17H,1-3H3,(H,30,34)
• InChIKey: MZUBPNAIPFUQKF-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 105.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]pyrazole-5-carboxamide?

The IUPAC name of 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]pyrazole-5-carboxamide (CID 122309042) is 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]pyrazole-5-carboxamide.

What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]pyrazole-5-carboxamide?

The canonical SMILES for 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]pyrazole-5-carboxamide is COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc(Oc4cc(-n5cccc5)ncn4)cc3)n(C)n2)c1.

What is the InChIKey of 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]pyrazole-5-carboxamide?

The InChIKey is MZUBPNAIPFUQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4/c1-32-23(15-22(31-32)21-14-20(35-2)10-11-24(21)36-3)27(34)30-18-6-8-19(9-7-18)37-26-16-25(28-17-29-26)33-12-4-5-13-33/h4-17H,1-3H3,(H,30,34).

What are the key properties of 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]pyrazole-5-carboxamide?

3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]pyrazole-5-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 122309042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).