7-oxo-4-(3-phenylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C19H21N3O3 — CID 90016201

IUPAC7-oxo-4-(3-phenylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC(C)c1cc2n(CCCc3ccccc3)cc(C(=O)O)c(=O)n2n1
InChIInChI=1S/C19H21N3O3/c1-13(2)16-11-17-21(10-6-9-14-7-4-3-5-8-14)12-15(19(24)25)18(23)22(17)20-16/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,24,25)
InChIKeyNQKWSMJTFKFVEA-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.95
Rot. Bonds6

About 7-oxo-4-(3-phenylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

7-oxo-4-(3-phenylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 90016201) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 7-oxo-4-(3-phenylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-oxo-4-(3-phenylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID90016201
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name7-oxo-4-(3-phenylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC(C)c1cc2n(CCCc3ccccc3)cc(C(=O)O)c(=O)n2n1
InChIInChI=1S/C19H21N3O3/c1-13(2)16-11-17-21(10-6-9-14-7-4-3-5-8-14)12-15(19(24)25)18(23)22(17)20-16/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,24,25)
InChIKeyNQKWSMJTFKFVEA-UHFFFAOYSA-N
XLogP2.95
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-7-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 90016532
2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid
CID 114333958
4-benzyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 123608382
1-(3-phenylpropyl)-3-propan-2-ylpyrazole
CID 66014343
3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid
CID 102604848
5-bromo-2-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid
CID 165416856
4-benzyl-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 72546634
2-(3-phenylpropyl)pyrazole-3-carboxylic acid
CID 60780145
5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid
CID 113373689
2-(oxan-4-yl)-1-(3-phenylpropyl)pyrrole-3-carboxylic acid
CID 164549697
6-phenyl-3-(3-phenylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 725323
N-(3-phenylpropyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385213

Frequently Asked Questions

What is the IUPAC name of 7-oxo-4-(3-phenylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-oxo-4-(3-phenylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 90016201) is 7-oxo-4-(3-phenylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-oxo-4-(3-phenylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-oxo-4-(3-phenylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid is CC(C)c1cc2n(CCCc3ccccc3)cc(C(=O)O)c(=O)n2n1.
What is the InChIKey of 7-oxo-4-(3-phenylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is NQKWSMJTFKFVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13(2)16-11-17-21(10-6-9-14-7-4-3-5-8-14)12-15(19(24)25)18(23)22(17)20-16/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,24,25).
What are the key properties of 7-oxo-4-(3-phenylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
7-oxo-4-(3-phenylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 339.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-4-(3-phenylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 90016201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).