ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-6-(3-propan-2-yloxypropylcarbamoyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C24H31FN4O5 — CID 46279284

IUPACethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-6-(3-propan-2-yloxypropylcarbamoyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCCOC(C)C)N(c1ccc(F)cc1C)C2=O
InChIInChI=1S/C24H31FN4O5/c1-6-33-22(31)18-13-20-21(30)29(19-9-8-17(25)12-16(19)4)24(5,14-28(20)27-18)23(32)26-10-7-11-34-15(2)3/h8-9,12-13,15H,6-7,10-11,14H2,1-5H3,(H,26,32)
InChIKeyRPZGBXJWPGRDBD-UHFFFAOYSA-N
MW474.53 g/mol
LogP2.86
Rot. Bonds9

About ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-6-(3-propan-2-yloxypropylcarbamoyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-6-(3-propan-2-yloxypropylcarbamoyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46279284) has the molecular formula C24H31FN4O5 and a molecular weight of 474.53 g/mol. Its IUPAC name is ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-6-(3-propan-2-yloxypropylcarbamoyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-6-(3-propan-2-yloxypropylcarbamoyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46279284
Molecular FormulaC24H31FN4O5
Molecular Weight474.53 g/mol
Exact Mass474.23
IUPAC Nameethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-6-(3-propan-2-yloxypropylcarbamoyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCCOC(C)C)N(c1ccc(F)cc1C)C2=O
InChIInChI=1S/C24H31FN4O5/c1-6-33-22(31)18-13-20-21(30)29(19-9-8-17(25)12-16(19)4)24(5,14-28(20)27-18)23(32)26-10-7-11-34-15(2)3/h8-9,12-13,15H,6-7,10-11,14H2,1-5H3,(H,26,32)
InChIKeyRPZGBXJWPGRDBD-UHFFFAOYSA-N
XLogP2.86
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-6-(3-propan-2-yloxypropylcarbamoyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-6-(3-propan-2-yloxypropylcarbamoyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46279284) is ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-6-(3-propan-2-yloxypropylcarbamoyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-6-(3-propan-2-yloxypropylcarbamoyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-6-(3-propan-2-yloxypropylcarbamoyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCCOC(C)C)N(c1ccc(F)cc1C)C2=O.
What is the InChIKey of ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-6-(3-propan-2-yloxypropylcarbamoyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is RPZGBXJWPGRDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O5/c1-6-33-22(31)18-13-20-21(30)29(19-9-8-17(25)12-16(19)4)24(5,14-28(20)27-18)23(32)26-10-7-11-34-15(2)3/h8-9,12-13,15H,6-7,10-11,14H2,1-5H3,(H,26,32).
What are the key properties of ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-6-(3-propan-2-yloxypropylcarbamoyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-6-(3-propan-2-yloxypropylcarbamoyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 474.53 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-6-(3-propan-2-yloxypropylcarbamoyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46279284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).