ethyl (6R)-5-(2-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C24H29ClN4O4 — CID 92744966

IUPACethyl (6R)-5-(2-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCCC1)N(c1ccc(C)cc1Cl)C2=O
InChIInChI=1S/C24H29ClN4O4/c1-4-33-22(31)18-13-20-21(30)29(19-11-10-15(2)12-17(19)25)24(3,14-28(20)27-18)23(32)26-16-8-6-5-7-9-16/h10-13,16H,4-9,14H2,1-3H3,(H,26,32)/t24-/m1/s1
InChIKeyORQZDJUDAUOTIN-XMMPIXPASA-N
MW472.97 g/mol
LogP3.89
Rot. Bonds5

About ethyl (6R)-5-(2-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl (6R)-5-(2-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 92744966) has the molecular formula C24H29ClN4O4 and a molecular weight of 472.97 g/mol. Its IUPAC name is ethyl (6R)-5-(2-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-5-(2-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID92744966
Molecular FormulaC24H29ClN4O4
Molecular Weight472.97 g/mol
Exact Mass472.19
IUPAC Nameethyl (6R)-5-(2-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCCC1)N(c1ccc(C)cc1Cl)C2=O
InChIInChI=1S/C24H29ClN4O4/c1-4-33-22(31)18-13-20-21(30)29(19-11-10-15(2)12-17(19)25)24(3,14-28(20)27-18)23(32)26-16-8-6-5-7-9-16/h10-13,16H,4-9,14H2,1-3H3,(H,26,32)/t24-/m1/s1
InChIKeyORQZDJUDAUOTIN-XMMPIXPASA-N
XLogP3.89
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (6S)-6-(cyclohexylcarbamoyl)-5-(2,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744965
ethyl 6-(cyclooctylcarbamoyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 20919533
ethyl 6-(cyclohexylcarbamoyl)-5-(2-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50758778
ethyl (6R)-6-(cycloheptylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744840
ethyl (6R)-6-(cyclopentylcarbamoyl)-6-methyl-5-(2-methylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745026
ethyl 6-(cyclooctylcarbamoyl)-5-(2,3-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 20919511
ethyl 6-(cycloheptylcarbamoyl)-5-(2,3-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46279205
ethyl 6-(cyclopentylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50758806
methyl (6R)-6-(cyclohexylcarbamoyl)-5-(2,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744630
ethyl (6R)-6-(cyclohexylcarbamoyl)-5-(3,5-dimethoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744934
ethyl (6R)-6-(cyclohexylcarbamoyl)-5-(4-ethoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744952
ethyl 6-(cyclooctylcarbamoyl)-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 20919516

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-5-(2-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl (6R)-5-(2-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 92744966) is ethyl (6R)-5-(2-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl (6R)-5-(2-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl (6R)-5-(2-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCCC1)N(c1ccc(C)cc1Cl)C2=O.
What is the InChIKey of ethyl (6R)-5-(2-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is ORQZDJUDAUOTIN-XMMPIXPASA-N. The full InChI is InChI=1S/C24H29ClN4O4/c1-4-33-22(31)18-13-20-21(30)29(19-11-10-15(2)12-17(19)25)24(3,14-28(20)27-18)23(32)26-16-8-6-5-7-9-16/h10-13,16H,4-9,14H2,1-3H3,(H,26,32)/t24-/m1/s1.
What are the key properties of ethyl (6R)-5-(2-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl (6R)-5-(2-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 472.97 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-5-(2-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 92744966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).