4-(2-methyl-3-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-oxobutanoic acid

C20H21N3O3 — CID 167337516

IUPAC4-(2-methyl-3-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-oxobutanoic acid
SMILESCc1nn2c(C(C)C)cc(C(=O)CCC(=O)O)nc2c1-c1ccccc1
InChIInChI=1S/C20H21N3O3/c1-12(2)16-11-15(17(24)9-10-18(25)26)21-20-19(13(3)22-23(16)20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,25,26)
InChIKeyAKKSAEVTPFGWIH-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.88
Rot. Bonds6

About 4-(2-methyl-3-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-oxobutanoic acid

4-(2-methyl-3-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-oxobutanoic acid (PubChem CID 167337516) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-(2-methyl-3-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-methyl-3-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-oxobutanoic acid
PubChem CID167337516
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name4-(2-methyl-3-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-oxobutanoic acid
SMILESCc1nn2c(C(C)C)cc(C(=O)CCC(=O)O)nc2c1-c1ccccc1
InChIInChI=1S/C20H21N3O3/c1-12(2)16-11-15(17(24)9-10-18(25)26)21-20-19(13(3)22-23(16)20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,25,26)
InChIKeyAKKSAEVTPFGWIH-UHFFFAOYSA-N
XLogP3.88
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2-methyl-3-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-methyl-3-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-oxobutanoic acid (CID 167337516) is 4-(2-methyl-3-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-methyl-3-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-methyl-3-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-oxobutanoic acid is Cc1nn2c(C(C)C)cc(C(=O)CCC(=O)O)nc2c1-c1ccccc1.
What is the InChIKey of 4-(2-methyl-3-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-oxobutanoic acid?
The InChIKey is AKKSAEVTPFGWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12(2)16-11-15(17(24)9-10-18(25)26)21-20-19(13(3)22-23(16)20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,25,26).
What are the key properties of 4-(2-methyl-3-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-oxobutanoic acid?
4-(2-methyl-3-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-oxobutanoic acid has a molecular weight of 351.41 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-oxobutanoic acid is sourced from PubChem (CID 167337516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).