2-[4-(difluoromethyl)-3-methyl-6-oxo-1-propylpyrazolo[5,4-b]pyridin-7-yl]acetic acid

C13H15F2N3O3 — CID 19622977

IUPAC2-[4-(difluoromethyl)-3-methyl-6-oxo-1-propylpyrazolo[5,4-b]pyridin-7-yl]acetic acid
SMILESCCCn1nc(C)c2c(C(F)F)cc(=O)n(CC(=O)O)c21
InChIInChI=1S/C13H15F2N3O3/c1-3-4-18-13-11(7(2)16-18)8(12(14)15)5-9(19)17(13)6-10(20)21/h5,12H,3-4,6H2,1-2H3,(H,20,21)
InChIKeyVFDAWDMAHFQPIW-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.94
Rot. Bonds5

About 2-[4-(difluoromethyl)-3-methyl-6-oxo-1-propylpyrazolo[5,4-b]pyridin-7-yl]acetic acid

2-[4-(difluoromethyl)-3-methyl-6-oxo-1-propylpyrazolo[5,4-b]pyridin-7-yl]acetic acid (PubChem CID 19622977) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-3-methyl-6-oxo-1-propylpyrazolo[5,4-b]pyridin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-3-methyl-6-oxo-1-propylpyrazolo[5,4-b]pyridin-7-yl]acetic acid
PubChem CID19622977
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name2-[4-(difluoromethyl)-3-methyl-6-oxo-1-propylpyrazolo[5,4-b]pyridin-7-yl]acetic acid
SMILESCCCn1nc(C)c2c(C(F)F)cc(=O)n(CC(=O)O)c21
InChIInChI=1S/C13H15F2N3O3/c1-3-4-18-13-11(7(2)16-18)8(12(14)15)5-9(19)17(13)6-10(20)21/h5,12H,3-4,6H2,1-2H3,(H,20,21)
InChIKeyVFDAWDMAHFQPIW-UHFFFAOYSA-N
XLogP1.94
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-3-methyl-6-oxo-1-propylpyrazolo[5,4-b]pyridin-7-yl]acetic acid?
The IUPAC name of 2-[4-(difluoromethyl)-3-methyl-6-oxo-1-propylpyrazolo[5,4-b]pyridin-7-yl]acetic acid (CID 19622977) is 2-[4-(difluoromethyl)-3-methyl-6-oxo-1-propylpyrazolo[5,4-b]pyridin-7-yl]acetic acid.
What is the SMILES notation for 2-[4-(difluoromethyl)-3-methyl-6-oxo-1-propylpyrazolo[5,4-b]pyridin-7-yl]acetic acid?
The canonical SMILES for 2-[4-(difluoromethyl)-3-methyl-6-oxo-1-propylpyrazolo[5,4-b]pyridin-7-yl]acetic acid is CCCn1nc(C)c2c(C(F)F)cc(=O)n(CC(=O)O)c21.
What is the InChIKey of 2-[4-(difluoromethyl)-3-methyl-6-oxo-1-propylpyrazolo[5,4-b]pyridin-7-yl]acetic acid?
The InChIKey is VFDAWDMAHFQPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3/c1-3-4-18-13-11(7(2)16-18)8(12(14)15)5-9(19)17(13)6-10(20)21/h5,12H,3-4,6H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-(difluoromethyl)-3-methyl-6-oxo-1-propylpyrazolo[5,4-b]pyridin-7-yl]acetic acid?
2-[4-(difluoromethyl)-3-methyl-6-oxo-1-propylpyrazolo[5,4-b]pyridin-7-yl]acetic acid has a molecular weight of 299.28 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-3-methyl-6-oxo-1-propylpyrazolo[5,4-b]pyridin-7-yl]acetic acid is sourced from PubChem (CID 19622977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).