2,2-dimethylpropanoyloxymethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

C36H43N5O5 — CID 126754753

About 2,2-dimethylpropanoyloxymethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

2,2-dimethylpropanoyloxymethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (PubChem CID 126754753) has the molecular formula C36H43N5O5 and a molecular weight of 625.77 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
• PubChem CID: 126754753
• Molecular Formula: C36H43N5O5
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.33
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
• SMILES: C[C@H](Oc1cccc(-c2cccc(-n3ncc(C(=O)OCOC(=O)C(C)(C)C)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1)C1CCCCC1
• InChI: InChI=1S/C36H43N5O5/c1-23(24-11-7-6-8-12-24)46-28-16-10-14-26(18-28)25-13-9-15-27(17-25)41-33(30-19-29(30)32-21-40(5)39-38-32)31(20-37-41)34(42)44-22-45-35(43)36(2,3)4/h9-10,13-18,20-21,23-24,29-30H,6-8,11-12,19,22H2,1-5H3/t23-,29+,30+/m0/s1
• InChIKey: SLMYVCQJWYBSSD-NUZLPUNMSA-N
• XLogP: 6.99
• TPSA: 110.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (CID 126754753) is 2,2-dimethylpropanoyloxymethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is C[C@H](Oc1cccc(-c2cccc(-n3ncc(C(=O)OCOC(=O)C(C)(C)C)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1)C1CCCCC1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

The InChIKey is SLMYVCQJWYBSSD-NUZLPUNMSA-N. The full InChI is InChI=1S/C36H43N5O5/c1-23(24-11-7-6-8-12-24)46-28-16-10-14-26(18-28)25-13-9-15-27(17-25)41-33(30-19-29(30)32-21-40(5)39-38-32)31(20-37-41)34(42)44-22-45-35(43)36(2,3)4/h9-10,13-18,20-21,23-24,29-30H,6-8,11-12,19,22H2,1-5H3/t23-,29+,30+/m0/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

2,2-dimethylpropanoyloxymethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate has a molecular weight of 625.77 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 126754753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).