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

C25H31FN4O4 — CID 50758893

IUPACethyl 5-[(3-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCC(C)CC1)N(Cc1cccc(F)c1)C2=O
InChIInChI=1S/C25H31FN4O4/c1-4-34-23(32)20-13-21-22(31)29(14-17-6-5-7-18(26)12-17)25(3,15-30(21)28-20)24(33)27-19-10-8-16(2)9-11-19/h5-7,12-13,16,19H,4,8-11,14-15H2,1-3H3,(H,27,33)
InChIKeyYIRYZJYVWDAOGJ-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.31
Rot. Bonds6

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

ethyl 5-[(3-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 50758893) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is ethyl 5-[(3-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID50758893
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Nameethyl 5-[(3-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCC(C)CC1)N(Cc1cccc(F)c1)C2=O
InChIInChI=1S/C25H31FN4O4/c1-4-34-23(32)20-13-21-22(31)29(14-17-6-5-7-18(26)12-17)25(3,15-30(21)28-20)24(33)27-19-10-8-16(2)9-11-19/h5-7,12-13,16,19H,4,8-11,14-15H2,1-3H3,(H,27,33)
InChIKeyYIRYZJYVWDAOGJ-UHFFFAOYSA-N
XLogP3.31
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 5-[(3-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 50758893) is ethyl 5-[(3-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 5-[(3-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 5-[(3-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCC(C)CC1)N(Cc1cccc(F)c1)C2=O.
What is the InChIKey of ethyl 5-[(3-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is YIRYZJYVWDAOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-4-34-23(32)20-13-21-22(31)29(14-17-6-5-7-18(26)12-17)25(3,15-30(21)28-20)24(33)27-19-10-8-16(2)9-11-19/h5-7,12-13,16,19H,4,8-11,14-15H2,1-3H3,(H,27,33).
What are the key properties of ethyl 5-[(3-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 5-[(3-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 50758893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).