(6S)-5-(3,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

C28H28N4O3S — CID 95062381

IUPAC(6S)-5-(3,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
SMILESCOc1ccc(CNC(=O)[C@]2(C)Cn3nc(-c4cccs4)cc3C(=O)N2c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C28H28N4O3S/c1-18-12-19(2)14-21(13-18)32-26(33)24-15-23(25-6-5-11-36-25)30-31(24)17-28(32,3)27(34)29-16-20-7-9-22(35-4)10-8-20/h5-15H,16-17H2,1-4H3,(H,29,34)/t28-/m0/s1
InChIKeyYIJSXBOSVGGMRK-NDEPHWFRSA-N
MW500.62 g/mol
LogP4.97
Rot. Bonds6

About (6S)-5-(3,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

(6S)-5-(3,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (PubChem CID 95062381) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is (6S)-5-(3,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name(6S)-5-(3,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
PubChem CID95062381
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name(6S)-5-(3,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
SMILESCOc1ccc(CNC(=O)[C@]2(C)Cn3nc(-c4cccs4)cc3C(=O)N2c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C28H28N4O3S/c1-18-12-19(2)14-21(13-18)32-26(33)24-15-23(25-6-5-11-36-25)30-31(24)17-28(32,3)27(34)29-16-20-7-9-22(35-4)10-8-20/h5-15H,16-17H2,1-4H3,(H,29,34)/t28-/m0/s1
InChIKeyYIJSXBOSVGGMRK-NDEPHWFRSA-N
XLogP4.97
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-5-(3,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide with MolForge

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Related Compounds

(6S)-5-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 95062361
5-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 53049255
(6S)-N-[(4-methoxyphenyl)methyl]-6-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 95062369
N-[(4-methoxyphenyl)methyl]-6-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 53049179
(6S)-5-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 95062390
N-benzyl-5-(3,5-dimethylphenyl)-2-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 50756510
(6R)-N-benzyl-5-(3,5-dimethylphenyl)-2-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92739328
5-(3,5-dimethylphenyl)-2-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 53049422
(6R)-N-benzyl-5-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 95062638
(6R)-N-[(4-chlorophenyl)methyl]-6-methyl-5-(4-methylphenyl)-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 95062426
(6R)-5-(3-fluorophenyl)-6-methyl-N-[(4-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 95062573
N-benzyl-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 53049318

Frequently Asked Questions

What is the IUPAC name of (6S)-5-(3,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The IUPAC name of (6S)-5-(3,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (CID 95062381) is (6S)-5-(3,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.
What is the SMILES notation for (6S)-5-(3,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The canonical SMILES for (6S)-5-(3,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is COc1ccc(CNC(=O)[C@]2(C)Cn3nc(-c4cccs4)cc3C(=O)N2c2cc(C)cc(C)c2)cc1.
What is the InChIKey of (6S)-5-(3,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The InChIKey is YIJSXBOSVGGMRK-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-18-12-19(2)14-21(13-18)32-26(33)24-15-23(25-6-5-11-36-25)30-31(24)17-28(32,3)27(34)29-16-20-7-9-22(35-4)10-8-20/h5-15H,16-17H2,1-4H3,(H,29,34)/t28-/m0/s1.
What are the key properties of (6S)-5-(3,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
(6S)-5-(3,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-(3,5-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is sourced from PubChem (CID 95062381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).