methyl 5-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C17H21N5O4 — CID 50984961

IUPACmethyl 5-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCN(C(=O)c1cc(CC(C)C)[nH]c(=O)n1)C2
InChIInChI=1S/C17H21N5O4/c1-10(2)6-11-7-13(19-17(25)18-11)15(23)21-4-5-22-12(9-21)8-14(20-22)16(24)26-3/h7-8,10H,4-6,9H2,1-3H3,(H,18,19,25)
InChIKeyADGWCWPFBPZKGH-UHFFFAOYSA-N
MW359.39 g/mol
LogP0.61
Rot. Bonds4

About methyl 5-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate

methyl 5-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 50984961) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is methyl 5-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID50984961
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Namemethyl 5-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCN(C(=O)c1cc(CC(C)C)[nH]c(=O)n1)C2
InChIInChI=1S/C17H21N5O4/c1-10(2)6-11-7-13(19-17(25)18-11)15(23)21-4-5-22-12(9-21)8-14(20-22)16(24)26-3/h7-8,10H,4-6,9H2,1-3H3,(H,18,19,25)
InChIKeyADGWCWPFBPZKGH-UHFFFAOYSA-N
XLogP0.61
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 50984961) is methyl 5-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate is COC(=O)c1cc2n(n1)CCN(C(=O)c1cc(CC(C)C)[nH]c(=O)n1)C2.
What is the InChIKey of methyl 5-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is ADGWCWPFBPZKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-10(2)6-11-7-13(19-17(25)18-11)15(23)21-4-5-22-12(9-21)8-14(20-22)16(24)26-3/h7-8,10H,4-6,9H2,1-3H3,(H,18,19,25).
What are the key properties of methyl 5-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
methyl 5-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 50984961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).