3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C11H10N4O3 — CID 90419500

IUPAC3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCCc1c(C(=O)O)n(C)c2c(C#N)cnn2c1=O
InChIInChI=1S/C11H10N4O3/c1-3-7-8(11(17)18)14(2)9-6(4-12)5-13-15(9)10(7)16/h5H,3H2,1-2H3,(H,17,18)
InChIKeyVCSLYGWWRQEDRS-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.17
Rot. Bonds2

About 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylic acid

3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 90419500) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID90419500
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCCc1c(C(=O)O)n(C)c2c(C#N)cnn2c1=O
InChIInChI=1S/C11H10N4O3/c1-3-7-8(11(17)18)14(2)9-6(4-12)5-13-15(9)10(7)16/h5H,3H2,1-2H3,(H,17,18)
InChIKeyVCSLYGWWRQEDRS-UHFFFAOYSA-N
XLogP0.17
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 90419500) is 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylic acid is CCc1c(C(=O)O)n(C)c2c(C#N)cnn2c1=O.
What is the InChIKey of 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is VCSLYGWWRQEDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-3-7-8(11(17)18)14(2)9-6(4-12)5-13-15(9)10(7)16/h5H,3H2,1-2H3,(H,17,18).
What are the key properties of 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 246.23 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 90419500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).