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

C28H28N4O3S — CID 46272731

IUPACN-benzyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
SMILESCOc1ccc(-c2cc3n(n2)CC(C)(C(=O)NCc2ccccc2)N(CCc2cccs2)C3=O)cc1
InChIInChI=1S/C28H28N4O3S/c1-28(27(34)29-18-20-7-4-3-5-8-20)19-32-25(26(33)31(28)15-14-23-9-6-16-36-23)17-24(30-32)21-10-12-22(35-2)13-11-21/h3-13,16-17H,14-15,18-19H2,1-2H3,(H,29,34)
InChIKeyMDWRDHFQLLRNLQ-UHFFFAOYSA-N
MW500.62 g/mol
LogP4.39
Rot. Bonds8

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

N-benzyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (PubChem CID 46272731) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is N-benzyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
PubChem CID46272731
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC NameN-benzyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
SMILESCOc1ccc(-c2cc3n(n2)CC(C)(C(=O)NCc2ccccc2)N(CCc2cccs2)C3=O)cc1
InChIInChI=1S/C28H28N4O3S/c1-28(27(34)29-18-20-7-4-3-5-8-20)19-32-25(26(33)31(28)15-14-23-9-6-16-36-23)17-24(30-32)21-10-12-22(35-2)13-11-21/h3-13,16-17H,14-15,18-19H2,1-2H3,(H,29,34)
InChIKeyMDWRDHFQLLRNLQ-UHFFFAOYSA-N
XLogP4.39
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The IUPAC name of N-benzyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (CID 46272731) is N-benzyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.
What is the SMILES notation for N-benzyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The canonical SMILES for N-benzyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is COc1ccc(-c2cc3n(n2)CC(C)(C(=O)NCc2ccccc2)N(CCc2cccs2)C3=O)cc1.
What is the InChIKey of N-benzyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The InChIKey is MDWRDHFQLLRNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-28(27(34)29-18-20-7-4-3-5-8-20)19-32-25(26(33)31(28)15-14-23-9-6-16-36-23)17-24(30-32)21-10-12-22(35-2)13-11-21/h3-13,16-17H,14-15,18-19H2,1-2H3,(H,29,34).
What are the key properties of N-benzyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
N-benzyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is sourced from PubChem (CID 46272731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).