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

C27H32N4O2 — CID 50757166

IUPACN-benzyl-2-tert-butyl-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
SMILESCc1ccc(N2C(=O)c3cc(C(C)(C)C)nn3CC2(C)C(=O)NCc2ccccc2)cc1C
InChIInChI=1S/C27H32N4O2/c1-18-12-13-21(14-19(18)2)31-24(32)22-15-23(26(3,4)5)29-30(22)17-27(31,6)25(33)28-16-20-10-8-7-9-11-20/h7-15H,16-17H2,1-6H3,(H,28,33)
InChIKeyKQVSVNNIMJBBFK-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.53
Rot. Bonds4

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

N-benzyl-2-tert-butyl-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (PubChem CID 50757166) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-benzyl-2-tert-butyl-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-tert-butyl-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
PubChem CID50757166
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN-benzyl-2-tert-butyl-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
SMILESCc1ccc(N2C(=O)c3cc(C(C)(C)C)nn3CC2(C)C(=O)NCc2ccccc2)cc1C
InChIInChI=1S/C27H32N4O2/c1-18-12-13-21(14-19(18)2)31-24(32)22-15-23(26(3,4)5)29-30(22)17-27(31,6)25(33)28-16-20-10-8-7-9-11-20/h7-15H,16-17H2,1-6H3,(H,28,33)
InChIKeyKQVSVNNIMJBBFK-UHFFFAOYSA-N
XLogP4.53
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-N-benzyl-2-tert-butyl-5-(4-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92740936
ethyl (6S)-6-(benzylcarbamoyl)-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745096
(6S)-N-benzyl-2-tert-butyl-5-(4-chloro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92740926
N-benzyl-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 53049318
(6R)-N-benzyl-2-tert-butyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92740959
(6S)-N-benzyl-5-(4-fluorophenyl)-2,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 93065003
N-benzyl-5-(4-methoxyphenyl)-2,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 53003559
(6S)-N-benzyl-5-(4-chlorophenyl)-6-methyl-4-oxo-2-phenyl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92739052
(6S)-N-benzyl-5-(3,5-dimethylphenyl)-6-methyl-4-oxo-2-phenyl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92739076
N-benzyl-5-(2,5-dimethylphenyl)-2-(furan-2-yl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 53049520
(6R)-5-(3,4-dimethylphenyl)-6-methyl-N-[(3-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 95062471
(6S)-N-benzyl-2-(4-methoxyphenyl)-6-methyl-5-(4-methylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92739347

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-tert-butyl-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The IUPAC name of N-benzyl-2-tert-butyl-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (CID 50757166) is N-benzyl-2-tert-butyl-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.
What is the SMILES notation for N-benzyl-2-tert-butyl-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The canonical SMILES for N-benzyl-2-tert-butyl-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is Cc1ccc(N2C(=O)c3cc(C(C)(C)C)nn3CC2(C)C(=O)NCc2ccccc2)cc1C.
What is the InChIKey of N-benzyl-2-tert-butyl-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The InChIKey is KQVSVNNIMJBBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-18-12-13-21(14-19(18)2)31-24(32)22-15-23(26(3,4)5)29-30(22)17-27(31,6)25(33)28-16-20-10-8-7-9-11-20/h7-15H,16-17H2,1-6H3,(H,28,33).
What are the key properties of N-benzyl-2-tert-butyl-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
N-benzyl-2-tert-butyl-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-tert-butyl-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is sourced from PubChem (CID 50757166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).