methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid

C49H52N6O9 — CID 157158632

About methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid

methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid (PubChem CID 157158632) has the molecular formula C49H52N6O9 and a molecular weight of 868.99 g/mol. Its IUPAC name is methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid.

Molecular Properties

• Compound Name: methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid
• PubChem CID: 157158632
• Molecular Formula: C49H52N6O9
• Molecular Weight: 868.99 g/mol
• Exact Mass: 868.38
• IUPAC Name: methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid
• SMILES: CCOC(=O)Cc1c(C(CCC(=O)OC)c2ccc(C(=O)OC)cc2C)c(-c2ccccn2)nn1C.Cc1cc(C(=O)O)ccc1C1CCC(=O)Cc2c1c(-c1ccccn1)nn2C
• InChI: InChI=1S/C27H31N3O6.C22H21N3O3/c1-6-36-24(32)16-22-25(26(29-30(22)3)21-9-7-8-14-28-21)20(12-13-23(31)34-4)19-11-10-18(15-17(19)2)27(33)35-5;1-13-11-14(22(27)28)6-8-16(13)17-9-7-15(26)12-19-20(17)21(24-25(19)2)18-5-3-4-10-23-18/h7-11,14-15,20H,6,12-13,16H2,1-5H3;3-6,8,10-11,17H,7,9,12H2,1-2H3,(H,27,28)
• InChIKey: AMCMROUYCDMNKW-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 194.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.99
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid?

The IUPAC name of methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid (CID 157158632) is methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid.

What is the SMILES notation for methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid?

The canonical SMILES for methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid is CCOC(=O)Cc1c(C(CCC(=O)OC)c2ccc(C(=O)OC)cc2C)c(-c2ccccn2)nn1C.Cc1cc(C(=O)O)ccc1C1CCC(=O)Cc2c1c(-c1ccccn1)nn2C.

What is the InChIKey of methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid?

The InChIKey is AMCMROUYCDMNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6.C22H21N3O3/c1-6-36-24(32)16-22-25(26(29-30(22)3)21-9-7-8-14-28-21)20(12-13-23(31)34-4)19-11-10-18(15-17(19)2)27(33)35-5;1-13-11-14(22(27)28)6-8-16(13)17-9-7-15(26)12-19-20(17)21(24-25(19)2)18-5-3-4-10-23-18/h7-11,14-15,20H,6,12-13,16H2,1-5H3;3-6,8,10-11,17H,7,9,12H2,1-2H3,(H,27,28).

What are the key properties of methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid?

methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid has a molecular weight of 868.99 g/mol, XLogP of 7.29, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[5-(2-ethoxy-2-oxoethyl)-1-methyl-3-pyridin-2-ylpyrazol-4-yl]-4-methoxy-4-oxobutyl]-3-methylbenzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid is sourced from PubChem (CID 157158632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).