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

C25H33FN4O4 — CID 71220143

IUPACethyl 5-(3-fluoro-4-methylphenyl)-6-(heptan-4-ylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCCC(CCC)NC(=O)C1(C)Cn2nc(C(=O)OCC)cc2C(=O)N1c1ccc(C)c(F)c1
InChIInChI=1S/C25H33FN4O4/c1-6-9-17(10-7-2)27-24(33)25(5)15-29-21(14-20(28-29)23(32)34-8-3)22(31)30(25)18-12-11-16(4)19(26)13-18/h11-14,17H,6-10,15H2,1-5H3,(H,27,33)
InChIKeyKVYLWSHPXDGWDN-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.01
Rot. Bonds9

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

ethyl 5-(3-fluoro-4-methylphenyl)-6-(heptan-4-ylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 71220143) has the molecular formula C25H33FN4O4 and a molecular weight of 472.56 g/mol. Its IUPAC name is ethyl 5-(3-fluoro-4-methylphenyl)-6-(heptan-4-ylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-fluoro-4-methylphenyl)-6-(heptan-4-ylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID71220143
Molecular FormulaC25H33FN4O4
Molecular Weight472.56 g/mol
Exact Mass472.25
IUPAC Nameethyl 5-(3-fluoro-4-methylphenyl)-6-(heptan-4-ylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCCC(CCC)NC(=O)C1(C)Cn2nc(C(=O)OCC)cc2C(=O)N1c1ccc(C)c(F)c1
InChIInChI=1S/C25H33FN4O4/c1-6-9-17(10-7-2)27-24(33)25(5)15-29-21(14-20(28-29)23(32)34-8-3)22(31)30(25)18-12-11-16(4)19(26)13-18/h11-14,17H,6-10,15H2,1-5H3,(H,27,33)
InChIKeyKVYLWSHPXDGWDN-UHFFFAOYSA-N
XLogP4.01
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-fluoro-4-methylphenyl)-6-(heptan-4-ylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 5-(3-fluoro-4-methylphenyl)-6-(heptan-4-ylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 71220143) is ethyl 5-(3-fluoro-4-methylphenyl)-6-(heptan-4-ylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-fluoro-4-methylphenyl)-6-(heptan-4-ylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 5-(3-fluoro-4-methylphenyl)-6-(heptan-4-ylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCCC(CCC)NC(=O)C1(C)Cn2nc(C(=O)OCC)cc2C(=O)N1c1ccc(C)c(F)c1.
What is the InChIKey of ethyl 5-(3-fluoro-4-methylphenyl)-6-(heptan-4-ylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is KVYLWSHPXDGWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O4/c1-6-9-17(10-7-2)27-24(33)25(5)15-29-21(14-20(28-29)23(32)34-8-3)22(31)30(25)18-12-11-16(4)19(26)13-18/h11-14,17H,6-10,15H2,1-5H3,(H,27,33).
What are the key properties of ethyl 5-(3-fluoro-4-methylphenyl)-6-(heptan-4-ylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 5-(3-fluoro-4-methylphenyl)-6-(heptan-4-ylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 472.56 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-fluoro-4-methylphenyl)-6-(heptan-4-ylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 71220143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).