tert-butyl 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylate

C25H35N3O6 — CID 22144216

IUPACtert-butyl 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylate
SMILESCOC(=O)C(Cc1ccn(C(=O)OC(C)(C)C)n1)NC(CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H35N3O6/c1-17(2)14-20(23(30)33-16-18-10-8-7-9-11-18)26-21(22(29)32-6)15-19-12-13-28(27-19)24(31)34-25(3,4)5/h7-13,17,20-21,26H,14-16H2,1-6H3
InChIKeyLSYIJMWAMNXRGM-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.50
Rot. Bonds10

About tert-butyl 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylate

tert-butyl 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylate (PubChem CID 22144216) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is tert-butyl 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylate
PubChem CID22144216
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC Nametert-butyl 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylate
SMILESCOC(=O)C(Cc1ccn(C(=O)OC(C)(C)C)n1)NC(CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H35N3O6/c1-17(2)14-20(23(30)33-16-18-10-8-7-9-11-18)26-21(22(29)32-6)15-19-12-13-28(27-19)24(31)34-25(3,4)5/h7-13,17,20-21,26H,14-16H2,1-6H3
InChIKeyLSYIJMWAMNXRGM-UHFFFAOYSA-N
XLogP3.50
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylate (CID 22144216) is tert-butyl 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylate is COC(=O)C(Cc1ccn(C(=O)OC(C)(C)C)n1)NC(CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylate?
The InChIKey is LSYIJMWAMNXRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6/c1-17(2)14-20(23(30)33-16-18-10-8-7-9-11-18)26-21(22(29)32-6)15-19-12-13-28(27-19)24(31)34-25(3,4)5/h7-13,17,20-21,26H,14-16H2,1-6H3.
What are the key properties of tert-butyl 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylate?
tert-butyl 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylate is sourced from PubChem (CID 22144216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).