(6S)-5,6-dimethyl-6-N-(3-methylbutyl)-2-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide

C23H31N5O3S — CID 92743740

IUPAC(6S)-5,6-dimethyl-6-N-(3-methylbutyl)-2-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCSc1ccc(CNC(=O)c2cc3n(n2)C[C@@](C)(C(=O)NCCC(C)C)N(C)C3=O)cc1
InChIInChI=1S/C23H31N5O3S/c1-15(2)10-11-24-22(31)23(3)14-28-19(21(30)27(23)4)12-18(26-28)20(29)25-13-16-6-8-17(32-5)9-7-16/h6-9,12,15H,10-11,13-14H2,1-5H3,(H,24,31)(H,25,29)/t23-/m0/s1
InChIKeyANDDFNHNIBNXSV-QHCPKHFHSA-N
MW457.60 g/mol
LogP2.54
Rot. Bonds8

About (6S)-5,6-dimethyl-6-N-(3-methylbutyl)-2-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide

(6S)-5,6-dimethyl-6-N-(3-methylbutyl)-2-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide (PubChem CID 92743740) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is (6S)-5,6-dimethyl-6-N-(3-methylbutyl)-2-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.

Molecular Properties

Compound Name(6S)-5,6-dimethyl-6-N-(3-methylbutyl)-2-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
PubChem CID92743740
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name(6S)-5,6-dimethyl-6-N-(3-methylbutyl)-2-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCSc1ccc(CNC(=O)c2cc3n(n2)C[C@@](C)(C(=O)NCCC(C)C)N(C)C3=O)cc1
InChIInChI=1S/C23H31N5O3S/c1-15(2)10-11-24-22(31)23(3)14-28-19(21(30)27(23)4)12-18(26-28)20(29)25-13-16-6-8-17(32-5)9-7-16/h6-9,12,15H,10-11,13-14H2,1-5H3,(H,24,31)(H,25,29)/t23-/m0/s1
InChIKeyANDDFNHNIBNXSV-QHCPKHFHSA-N
XLogP2.54
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S)-5,6-dimethyl-6-N-(3-methylbutyl)-2-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide with MolForge

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Related Compounds

5,6-dimethyl-6-N-(3-methylbutyl)-2-N-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46278871
2-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46278849
5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(pyridin-3-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46278827
5,6-dimethyl-6-N-(3-methylbutyl)-2-N-[(2-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46278872
(6R)-2-N-[(2-bromophenyl)methyl]-5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92743687
(6S)-5,6-dimethyl-N-(3-methylbutyl)-4-oxo-2-(pyrrolidine-1-carbonyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92743722
(6S)-2-N-[2-(furan-2-yl)ethyl]-5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92723239
6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-2-N-[(4-propan-2-yloxyphenyl)methyl]-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46278980
(6R)-6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-2-N-[(4-propan-2-yloxyphenyl)methyl]-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744022
6-N-benzyl-2-N-[(4-chlorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 50758684
(6S)-2-N-[(3-fluorophenyl)methyl]-6-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744024
(6S)-2-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 93302951

Frequently Asked Questions

What is the IUPAC name of (6S)-5,6-dimethyl-6-N-(3-methylbutyl)-2-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The IUPAC name of (6S)-5,6-dimethyl-6-N-(3-methylbutyl)-2-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide (CID 92743740) is (6S)-5,6-dimethyl-6-N-(3-methylbutyl)-2-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.
What is the SMILES notation for (6S)-5,6-dimethyl-6-N-(3-methylbutyl)-2-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The canonical SMILES for (6S)-5,6-dimethyl-6-N-(3-methylbutyl)-2-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is CSc1ccc(CNC(=O)c2cc3n(n2)C[C@@](C)(C(=O)NCCC(C)C)N(C)C3=O)cc1.
What is the InChIKey of (6S)-5,6-dimethyl-6-N-(3-methylbutyl)-2-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The InChIKey is ANDDFNHNIBNXSV-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-15(2)10-11-24-22(31)23(3)14-28-19(21(30)27(23)4)12-18(26-28)20(29)25-13-16-6-8-17(32-5)9-7-16/h6-9,12,15H,10-11,13-14H2,1-5H3,(H,24,31)(H,25,29)/t23-/m0/s1.
What are the key properties of (6S)-5,6-dimethyl-6-N-(3-methylbutyl)-2-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
(6S)-5,6-dimethyl-6-N-(3-methylbutyl)-2-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide has a molecular weight of 457.60 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5,6-dimethyl-6-N-(3-methylbutyl)-2-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is sourced from PubChem (CID 92743740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).