3-(2-chloro-6-fluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C14H9ClFN3O3 — CID 175155745

IUPAC3-(2-chloro-6-fluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCc1[nH]n2c(=O)c(C(=O)O)cnc2c1-c1c(F)cccc1Cl
InChIInChI=1S/C14H9ClFN3O3/c1-6-10(11-8(15)3-2-4-9(11)16)12-17-5-7(14(21)22)13(20)19(12)18-6/h2-5,18H,1H3,(H,21,22)
InChIKeyZFTONVHDKLDLAH-UHFFFAOYSA-N
MW321.70 g/mol
LogP2.49
Rot. Bonds2

About 3-(2-chloro-6-fluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

3-(2-chloro-6-fluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 175155745) has the molecular formula C14H9ClFN3O3 and a molecular weight of 321.70 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID175155745
Molecular FormulaC14H9ClFN3O3
Molecular Weight321.70 g/mol
Exact Mass321.03
IUPAC Name3-(2-chloro-6-fluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCc1[nH]n2c(=O)c(C(=O)O)cnc2c1-c1c(F)cccc1Cl
InChIInChI=1S/C14H9ClFN3O3/c1-6-10(11-8(15)3-2-4-9(11)16)12-17-5-7(14(21)22)13(20)19(12)18-6/h2-5,18H,1H3,(H,21,22)
InChIKeyZFTONVHDKLDLAH-UHFFFAOYSA-N
XLogP2.49
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.70
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 175155745) is 3-(2-chloro-6-fluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is Cc1[nH]n2c(=O)c(C(=O)O)cnc2c1-c1c(F)cccc1Cl.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is ZFTONVHDKLDLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3O3/c1-6-10(11-8(15)3-2-4-9(11)16)12-17-5-7(14(21)22)13(20)19(12)18-6/h2-5,18H,1H3,(H,21,22).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
3-(2-chloro-6-fluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 321.70 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 175155745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).