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

C24H29FN4O4 — CID 50758952

IUPACmethyl 5-[(2-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCC(C)CC1)N(Cc1ccccc1F)C2=O
InChIInChI=1S/C24H29FN4O4/c1-15-8-10-17(11-9-15)26-23(32)24(2)14-29-20(12-19(27-29)22(31)33-3)21(30)28(24)13-16-6-4-5-7-18(16)25/h4-7,12,15,17H,8-11,13-14H2,1-3H3,(H,26,32)
InChIKeyQDGSYTPYGJVGNJ-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.92
Rot. Bonds5

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

methyl 5-[(2-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 50758952) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is methyl 5-[(2-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID50758952
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Namemethyl 5-[(2-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCC(C)CC1)N(Cc1ccccc1F)C2=O
InChIInChI=1S/C24H29FN4O4/c1-15-8-10-17(11-9-15)26-23(32)24(2)14-29-20(12-19(27-29)22(31)33-3)21(30)28(24)13-16-6-4-5-7-18(16)25/h4-7,12,15,17H,8-11,13-14H2,1-3H3,(H,26,32)
InChIKeyQDGSYTPYGJVGNJ-UHFFFAOYSA-N
XLogP2.92
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(2-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 50758952) is methyl 5-[(2-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(2-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is COC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCC(C)CC1)N(Cc1ccccc1F)C2=O.
What is the InChIKey of methyl 5-[(2-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is QDGSYTPYGJVGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4/c1-15-8-10-17(11-9-15)26-23(32)24(2)14-29-20(12-19(27-29)22(31)33-3)21(30)28(24)13-16-6-4-5-7-18(16)25/h4-7,12,15,17H,8-11,13-14H2,1-3H3,(H,26,32).
What are the key properties of methyl 5-[(2-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
methyl 5-[(2-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 50758952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).