ethyl (6S)-5-(2,4-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C24H32N4O4 — CID 92734922

IUPACethyl (6S)-5-(2,4-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NCCC(C)C)N(c1ccc(C)cc1C)C2=O
InChIInChI=1S/C24H32N4O4/c1-7-32-22(30)18-13-20-21(29)28(19-9-8-16(4)12-17(19)5)24(6,14-27(20)26-18)23(31)25-11-10-15(2)3/h8-9,12-13,15H,7,10-11,14H2,1-6H3,(H,25,31)/t24-/m0/s1
InChIKeySFOUNYPPQIKABC-DEOSSOPVSA-N
MW440.54 g/mol
LogP3.26
Rot. Bonds7

About ethyl (6S)-5-(2,4-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl (6S)-5-(2,4-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 92734922) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl (6S)-5-(2,4-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-5-(2,4-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID92734922
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Nameethyl (6S)-5-(2,4-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NCCC(C)C)N(c1ccc(C)cc1C)C2=O
InChIInChI=1S/C24H32N4O4/c1-7-32-22(30)18-13-20-21(29)28(19-9-8-16(4)12-17(19)5)24(6,14-27(20)26-18)23(31)25-11-10-15(2)3/h8-9,12-13,15H,7,10-11,14H2,1-6H3,(H,25,31)/t24-/m0/s1
InChIKeySFOUNYPPQIKABC-DEOSSOPVSA-N
XLogP3.26
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(2,5-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46260971
ethyl 5-(2-methoxy-5-methylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46260975
ethyl 5-(2,4-dimethylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 20919558
ethyl (6R)-5-(2,4-dimethylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92715496
ethyl (6R)-5-(4-ethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92734937
ethyl (6R)-5-(3-chlorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92734919
ethyl (6S)-6-(cyclohexylcarbamoyl)-5-(2,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744965
ethyl (6S)-5-(1,3-benzodioxol-5-yl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92734950
ethyl (6R)-5-(1,3-benzodioxol-5-yl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92734949
ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46260969
ethyl 6-(3-methoxypropylcarbamoyl)-6-methyl-5-(2-methylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46279295
ethyl (6S)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92734992

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-5-(2,4-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl (6S)-5-(2,4-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 92734922) is ethyl (6S)-5-(2,4-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl (6S)-5-(2,4-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl (6S)-5-(2,4-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NCCC(C)C)N(c1ccc(C)cc1C)C2=O.
What is the InChIKey of ethyl (6S)-5-(2,4-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is SFOUNYPPQIKABC-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-7-32-22(30)18-13-20-21(29)28(19-9-8-16(4)12-17(19)5)24(6,14-27(20)26-18)23(31)25-11-10-15(2)3/h8-9,12-13,15H,7,10-11,14H2,1-6H3,(H,25,31)/t24-/m0/s1.
What are the key properties of ethyl (6S)-5-(2,4-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl (6S)-5-(2,4-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-5-(2,4-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 92734922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).