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

C20H31N5O4 — CID 46278845

IUPAC5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(oxolan-2-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCC3CCCO3)cc2C(=O)N1C
InChIInChI=1S/C20H31N5O4/c1-13(2)7-8-21-19(28)20(3)12-25-16(18(27)24(20)4)10-15(23-25)17(26)22-11-14-6-5-9-29-14/h10,13-14H,5-9,11-12H2,1-4H3,(H,21,28)(H,22,26)
InChIKeyHCPLLLPFOMCKFA-UHFFFAOYSA-N
MW405.50 g/mol
LogP0.80
Rot. Bonds7

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

5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(oxolan-2-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide (PubChem CID 46278845) has the molecular formula C20H31N5O4 and a molecular weight of 405.50 g/mol. Its IUPAC name is 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(oxolan-2-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.

Molecular Properties

Compound Name5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(oxolan-2-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
PubChem CID46278845
Molecular FormulaC20H31N5O4
Molecular Weight405.50 g/mol
Exact Mass405.24
IUPAC Name5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(oxolan-2-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCC3CCCO3)cc2C(=O)N1C
InChIInChI=1S/C20H31N5O4/c1-13(2)7-8-21-19(28)20(3)12-25-16(18(27)24(20)4)10-15(23-25)17(26)22-11-14-6-5-9-29-14/h10,13-14H,5-9,11-12H2,1-4H3,(H,21,28)(H,22,26)
InChIKeyHCPLLLPFOMCKFA-UHFFFAOYSA-N
XLogP0.80
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 50.80
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-(oxolan-2-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-(oxolan-2-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide (CID 46278845) is 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(oxolan-2-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-(oxolan-2-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-(oxolan-2-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is CC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCC3CCCO3)cc2C(=O)N1C.
What is the InChIKey of 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(oxolan-2-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The InChIKey is HCPLLLPFOMCKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O4/c1-13(2)7-8-21-19(28)20(3)12-25-16(18(27)24(20)4)10-15(23-25)17(26)22-11-14-6-5-9-29-14/h10,13-14H,5-9,11-12H2,1-4H3,(H,21,28)(H,22,26).
What are the key properties of 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(oxolan-2-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(oxolan-2-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide has a molecular weight of 405.50 g/mol, XLogP of 0.80, 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-(oxolan-2-ylmethyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is sourced from PubChem (CID 46278845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).