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

C12H17N3O3 — CID 118165808

IUPAC4-(2,6-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid
SMILESCc1cc2n(n1)CC(C)CN2C(=O)CCC(=O)O
InChIInChI=1S/C12H17N3O3/c1-8-6-14(11(16)3-4-12(17)18)10-5-9(2)13-15(10)7-8/h5,8H,3-4,6-7H2,1-2H3,(H,17,18)
InChIKeyNLGWYIFGUYHAFA-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.04
Rot. Bonds3

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

4-(2,6-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid (PubChem CID 118165808) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-(2,6-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,6-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid
PubChem CID118165808
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-(2,6-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid
SMILESCc1cc2n(n1)CC(C)CN2C(=O)CCC(=O)O
InChIInChI=1S/C12H17N3O3/c1-8-6-14(11(16)3-4-12(17)18)10-5-9(2)13-15(10)7-8/h5,8H,3-4,6-7H2,1-2H3,(H,17,18)
InChIKeyNLGWYIFGUYHAFA-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 4-(2,6-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,6-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid (CID 118165808) is 4-(2,6-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,6-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,6-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid is Cc1cc2n(n1)CC(C)CN2C(=O)CCC(=O)O.
What is the InChIKey of 4-(2,6-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid?
The InChIKey is NLGWYIFGUYHAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-6-14(11(16)3-4-12(17)18)10-5-9(2)13-15(10)7-8/h5,8H,3-4,6-7H2,1-2H3,(H,17,18).
What are the key properties of 4-(2,6-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid?
4-(2,6-dimethyl-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 4-(2,6-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanoic acid is sourced from PubChem (CID 118165808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).