3-methyl-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid

C12H17N3O3 — CID 118165812

IUPAC3-methyl-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid
SMILESCc1cc2n(n1)CCCN2C(=O)C(C)CC(=O)O
InChIInChI=1S/C12H17N3O3/c1-8(6-11(16)17)12(18)14-4-3-5-15-10(14)7-9(2)13-15/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyWGSSVPZAZQZNNW-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.04
Rot. Bonds3

About 3-methyl-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid

3-methyl-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid (PubChem CID 118165812) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-methyl-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid
PubChem CID118165812
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-methyl-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid
SMILESCc1cc2n(n1)CCCN2C(=O)C(C)CC(=O)O
InChIInChI=1S/C12H17N3O3/c1-8(6-11(16)17)12(18)14-4-3-5-15-10(14)7-9(2)13-15/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyWGSSVPZAZQZNNW-UHFFFAOYSA-N
XLogP1.04
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid?
The IUPAC name of 3-methyl-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid (CID 118165812) is 3-methyl-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid.
What is the SMILES notation for 3-methyl-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid?
The canonical SMILES for 3-methyl-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid is Cc1cc2n(n1)CCCN2C(=O)C(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid?
The InChIKey is WGSSVPZAZQZNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(6-11(16)17)12(18)14-4-3-5-15-10(14)7-9(2)13-15/h7-8H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid?
3-methyl-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid is sourced from PubChem (CID 118165812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).