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

C24H29FN4O4 — CID 50758983

IUPACethyl 5-(3-fluorophenyl)-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(c1cccc(F)c1)C2=O
InChIInChI=1S/C24H29FN4O4/c1-4-33-22(31)19-13-20-21(30)29(18-7-5-6-16(25)12-18)24(3,14-28(20)27-19)23(32)26-17-10-8-15(2)9-11-17/h5-7,12-13,15,17H,4,8-11,14H2,1-3H3,(H,26,32)
InChIKeyMADLJASQTQJUPB-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.31
Rot. Bonds5

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

ethyl 5-(3-fluorophenyl)-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 50758983) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl 5-(3-fluorophenyl)-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-fluorophenyl)-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID50758983
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Nameethyl 5-(3-fluorophenyl)-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(c1cccc(F)c1)C2=O
InChIInChI=1S/C24H29FN4O4/c1-4-33-22(31)19-13-20-21(30)29(18-7-5-6-16(25)12-18)24(3,14-28(20)27-19)23(32)26-17-10-8-15(2)9-11-17/h5-7,12-13,15,17H,4,8-11,14H2,1-3H3,(H,26,32)
InChIKeyMADLJASQTQJUPB-UHFFFAOYSA-N
XLogP3.31
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 ≤ 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)-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 5-(3-fluorophenyl)-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 50758983) is ethyl 5-(3-fluorophenyl)-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)-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 5-(3-fluorophenyl)-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(c1cccc(F)c1)C2=O.
What is the InChIKey of ethyl 5-(3-fluorophenyl)-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is MADLJASQTQJUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4/c1-4-33-22(31)19-13-20-21(30)29(18-7-5-6-16(25)12-18)24(3,14-28(20)27-19)23(32)26-17-10-8-15(2)9-11-17/h5-7,12-13,15,17H,4,8-11,14H2,1-3H3,(H,26,32).
What are the key properties of ethyl 5-(3-fluorophenyl)-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 5-(3-fluorophenyl)-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 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-fluorophenyl)-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 50758983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).