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

C21H28N6O3 — CID 46278827

IUPAC5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(pyridin-3-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCc3cccnc3)cc2C(=O)N1C
InChIInChI=1S/C21H28N6O3/c1-14(2)7-9-23-20(30)21(3)13-27-17(19(29)26(21)4)10-16(25-27)18(28)24-12-15-6-5-8-22-11-15/h5-6,8,10-11,14H,7,9,12-13H2,1-4H3,(H,23,30)(H,24,28)
InChIKeyKJOSDWSDFMWFQN-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.21
Rot. Bonds7

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

5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(pyridin-3-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide (PubChem CID 46278827) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(pyridin-3-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.

Molecular Properties

Compound Name5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(pyridin-3-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
PubChem CID46278827
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(pyridin-3-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCc3cccnc3)cc2C(=O)N1C
InChIInChI=1S/C21H28N6O3/c1-14(2)7-9-23-20(30)21(3)13-27-17(19(29)26(21)4)10-16(25-27)18(28)24-12-15-6-5-8-22-11-15/h5-6,8,10-11,14H,7,9,12-13H2,1-4H3,(H,23,30)(H,24,28)
InChIKeyKJOSDWSDFMWFQN-UHFFFAOYSA-N
XLogP1.21
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(pyridin-3-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The IUPAC name of 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) is 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(pyridin-3-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.
What is the SMILES notation for 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(pyridin-3-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The canonical SMILES for 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(pyridin-3-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is CC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCc3cccnc3)cc2C(=O)N1C.
What is the InChIKey of 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(pyridin-3-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The InChIKey is KJOSDWSDFMWFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-14(2)7-9-23-20(30)21(3)13-27-17(19(29)26(21)4)10-16(25-27)18(28)24-12-15-6-5-8-22-11-15/h5-6,8,10-11,14H,7,9,12-13H2,1-4H3,(H,23,30)(H,24,28).
What are the key properties of 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(pyridin-3-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(pyridin-3-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide has a molecular weight of 412.49 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(pyridin-3-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is sourced from PubChem (CID 46278827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).