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

C23H29ClN4O4 — CID 46260965

IUPACethyl 5-[(4-chlorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCC(C)C)N(Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C23H29ClN4O4/c1-5-32-21(30)18-12-19-20(29)27(13-16-6-8-17(24)9-7-16)23(4,14-28(19)26-18)22(31)25-11-10-15(2)3/h6-9,12,15H,5,10-11,13-14H2,1-4H3,(H,25,31)
InChIKeyWQWVHOSNXNUIFC-UHFFFAOYSA-N
MW460.96 g/mol
LogP3.29
Rot. Bonds8

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

ethyl 5-[(4-chlorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46260965) has the molecular formula C23H29ClN4O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is ethyl 5-[(4-chlorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-chlorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46260965
Molecular FormulaC23H29ClN4O4
Molecular Weight460.96 g/mol
Exact Mass460.19
IUPAC Nameethyl 5-[(4-chlorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCC(C)C)N(Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C23H29ClN4O4/c1-5-32-21(30)18-12-19-20(29)27(13-16-6-8-17(24)9-7-16)23(4,14-28(19)26-18)22(31)25-11-10-15(2)3/h6-9,12,15H,5,10-11,13-14H2,1-4H3,(H,25,31)
InChIKeyWQWVHOSNXNUIFC-UHFFFAOYSA-N
XLogP3.29
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-chlorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 5-[(4-chlorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46260965) is ethyl 5-[(4-chlorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-chlorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-chlorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCC(C)C)N(Cc1ccc(Cl)cc1)C2=O.
What is the InChIKey of ethyl 5-[(4-chlorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is WQWVHOSNXNUIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O4/c1-5-32-21(30)18-12-19-20(29)27(13-16-6-8-17(24)9-7-16)23(4,14-28(19)26-18)22(31)25-11-10-15(2)3/h6-9,12,15H,5,10-11,13-14H2,1-4H3,(H,25,31).
What are the key properties of ethyl 5-[(4-chlorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 5-[(4-chlorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 460.96 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-chlorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46260965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).