methyl 6-(cyclohexylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C22H25FN4O4 — CID 50758839

IUPACmethyl 6-(cyclohexylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(c1cccc(F)c1)C2=O
InChIInChI=1S/C22H25FN4O4/c1-22(21(30)24-15-8-4-3-5-9-15)13-26-18(12-17(25-26)20(29)31-2)19(28)27(22)16-10-6-7-14(23)11-16/h6-7,10-12,15H,3-5,8-9,13H2,1-2H3,(H,24,30)
InChIKeyRKLZPSNELVAMEY-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.68
Rot. Bonds4

About methyl 6-(cyclohexylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

methyl 6-(cyclohexylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 50758839) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is methyl 6-(cyclohexylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(cyclohexylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID50758839
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Namemethyl 6-(cyclohexylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(c1cccc(F)c1)C2=O
InChIInChI=1S/C22H25FN4O4/c1-22(21(30)24-15-8-4-3-5-9-15)13-26-18(12-17(25-26)20(29)31-2)19(28)27(22)16-10-6-7-14(23)11-16/h6-7,10-12,15H,3-5,8-9,13H2,1-2H3,(H,24,30)
InChIKeyRKLZPSNELVAMEY-UHFFFAOYSA-N
XLogP2.68
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(cyclohexylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(cyclohexylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 50758839) is methyl 6-(cyclohexylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(cyclohexylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(cyclohexylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is COC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(c1cccc(F)c1)C2=O.
What is the InChIKey of methyl 6-(cyclohexylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is RKLZPSNELVAMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-22(21(30)24-15-8-4-3-5-9-15)13-26-18(12-17(25-26)20(29)31-2)19(28)27(22)16-10-6-7-14(23)11-16/h6-7,10-12,15H,3-5,8-9,13H2,1-2H3,(H,24,30).
What are the key properties of methyl 6-(cyclohexylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
methyl 6-(cyclohexylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 428.46 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(cyclohexylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 50758839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).