N-benzyl-2-tert-butyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

C26H30N4O3 — CID 50757246

IUPACN-benzyl-2-tert-butyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
SMILESCOc1cccc(N2C(=O)c3cc(C(C)(C)C)nn3CC2(C)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C26H30N4O3/c1-25(2,3)22-15-21-23(31)30(19-12-9-13-20(14-19)33-5)26(4,17-29(21)28-22)24(32)27-16-18-10-7-6-8-11-18/h6-15H,16-17H2,1-5H3,(H,27,32)
InChIKeyIOPOIOPNFVBBKA-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.92
Rot. Bonds5

About N-benzyl-2-tert-butyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

N-benzyl-2-tert-butyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (PubChem CID 50757246) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-benzyl-2-tert-butyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-tert-butyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
PubChem CID50757246
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-benzyl-2-tert-butyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
SMILESCOc1cccc(N2C(=O)c3cc(C(C)(C)C)nn3CC2(C)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C26H30N4O3/c1-25(2,3)22-15-21-23(31)30(19-12-9-13-20(14-19)33-5)26(4,17-29(21)28-22)24(32)27-16-18-10-7-6-8-11-18/h6-15H,16-17H2,1-5H3,(H,27,32)
InChIKeyIOPOIOPNFVBBKA-UHFFFAOYSA-N
XLogP3.92
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-tert-butyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The IUPAC name of N-benzyl-2-tert-butyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (CID 50757246) is N-benzyl-2-tert-butyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.
What is the SMILES notation for N-benzyl-2-tert-butyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The canonical SMILES for N-benzyl-2-tert-butyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is COc1cccc(N2C(=O)c3cc(C(C)(C)C)nn3CC2(C)C(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-2-tert-butyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The InChIKey is IOPOIOPNFVBBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-25(2,3)22-15-21-23(31)30(19-12-9-13-20(14-19)33-5)26(4,17-29(21)28-22)24(32)27-16-18-10-7-6-8-11-18/h6-15H,16-17H2,1-5H3,(H,27,32).
What are the key properties of N-benzyl-2-tert-butyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
N-benzyl-2-tert-butyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-tert-butyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is sourced from PubChem (CID 50757246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).