methyl 5-cyclopropyl-1-[3-[2-fluoro-3-[(2S,5R)-2-methyl-5-propylmorpholine-4-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate

C29H32FN3O4 — CID 126754128

About methyl 5-cyclopropyl-1-[3-[2-fluoro-3-[(2S,5R)-2-methyl-5-propylmorpholine-4-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate

methyl 5-cyclopropyl-1-[3-[2-fluoro-3-[(2S,5R)-2-methyl-5-propylmorpholine-4-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate (PubChem CID 126754128) has the molecular formula C29H32FN3O4 and a molecular weight of 505.59 g/mol. Its IUPAC name is methyl 5-cyclopropyl-1-[3-[2-fluoro-3-[(2S,5R)-2-methyl-5-propylmorpholine-4-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-cyclopropyl-1-[3-[2-fluoro-3-[(2S,5R)-2-methyl-5-propylmorpholine-4-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate
• PubChem CID: 126754128
• Molecular Formula: C29H32FN3O4
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.24
• IUPAC Name: methyl 5-cyclopropyl-1-[3-[2-fluoro-3-[(2S,5R)-2-methyl-5-propylmorpholine-4-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate
• SMILES: CCC[C@@H]1CO[C@@H](C)CN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)OC)c3C3CC3)c2)c1F
• InChI: InChI=1S/C29H32FN3O4/c1-4-7-22-17-37-18(2)16-32(22)28(34)24-11-6-10-23(26(24)30)20-8-5-9-21(14-20)33-27(19-12-13-19)25(15-31-33)29(35)36-3/h5-6,8-11,14-15,18-19,22H,4,7,12-13,16-17H2,1-3H3/t18-,22+/m0/s1
• InChIKey: NNKXNDAQPUKBPO-PGRDOPGGSA-N
• XLogP: 5.37
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-1-[3-[2-fluoro-3-[(2S,5R)-2-methyl-5-propylmorpholine-4-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate?

The IUPAC name of methyl 5-cyclopropyl-1-[3-[2-fluoro-3-[(2S,5R)-2-methyl-5-propylmorpholine-4-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate (CID 126754128) is methyl 5-cyclopropyl-1-[3-[2-fluoro-3-[(2S,5R)-2-methyl-5-propylmorpholine-4-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate.

What is the SMILES notation for methyl 5-cyclopropyl-1-[3-[2-fluoro-3-[(2S,5R)-2-methyl-5-propylmorpholine-4-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate?

The canonical SMILES for methyl 5-cyclopropyl-1-[3-[2-fluoro-3-[(2S,5R)-2-methyl-5-propylmorpholine-4-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate is CCC[C@@H]1CO[C@@H](C)CN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)OC)c3C3CC3)c2)c1F.

What is the InChIKey of methyl 5-cyclopropyl-1-[3-[2-fluoro-3-[(2S,5R)-2-methyl-5-propylmorpholine-4-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate?

The InChIKey is NNKXNDAQPUKBPO-PGRDOPGGSA-N. The full InChI is InChI=1S/C29H32FN3O4/c1-4-7-22-17-37-18(2)16-32(22)28(34)24-11-6-10-23(26(24)30)20-8-5-9-21(14-20)33-27(19-12-13-19)25(15-31-33)29(35)36-3/h5-6,8-11,14-15,18-19,22H,4,7,12-13,16-17H2,1-3H3/t18-,22+/m0/s1.

What are the key properties of methyl 5-cyclopropyl-1-[3-[2-fluoro-3-[(2S,5R)-2-methyl-5-propylmorpholine-4-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate?

methyl 5-cyclopropyl-1-[3-[2-fluoro-3-[(2S,5R)-2-methyl-5-propylmorpholine-4-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 505.59 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-cyclopropyl-1-[3-[2-fluoro-3-[(2S,5R)-2-methyl-5-propylmorpholine-4-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 126754128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).