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

C12H13F2N3O3 — CID 19622961

IUPAC2-[4-(difluoromethyl)-1-ethyl-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid
SMILESCCn1nc(C)c2c(C(F)F)cc(=O)n(CC(=O)O)c21
InChIInChI=1S/C12H13F2N3O3/c1-3-17-12-10(6(2)15-17)7(11(13)14)4-8(18)16(12)5-9(19)20/h4,11H,3,5H2,1-2H3,(H,19,20)
InChIKeyRNFPNMNRSPTVBZ-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.55
Rot. Bonds4

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

2-[4-(difluoromethyl)-1-ethyl-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid (PubChem CID 19622961) has the molecular formula C12H13F2N3O3 and a molecular weight of 285.25 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-1-ethyl-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-1-ethyl-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid
PubChem CID19622961
Molecular FormulaC12H13F2N3O3
Molecular Weight285.25 g/mol
Exact Mass285.09
IUPAC Name2-[4-(difluoromethyl)-1-ethyl-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid
SMILESCCn1nc(C)c2c(C(F)F)cc(=O)n(CC(=O)O)c21
InChIInChI=1S/C12H13F2N3O3/c1-3-17-12-10(6(2)15-17)7(11(13)14)4-8(18)16(12)5-9(19)20/h4,11H,3,5H2,1-2H3,(H,19,20)
InChIKeyRNFPNMNRSPTVBZ-UHFFFAOYSA-N
XLogP1.55
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-1-ethyl-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid?
The IUPAC name of 2-[4-(difluoromethyl)-1-ethyl-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid (CID 19622961) is 2-[4-(difluoromethyl)-1-ethyl-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid.
What is the SMILES notation for 2-[4-(difluoromethyl)-1-ethyl-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid?
The canonical SMILES for 2-[4-(difluoromethyl)-1-ethyl-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid is CCn1nc(C)c2c(C(F)F)cc(=O)n(CC(=O)O)c21.
What is the InChIKey of 2-[4-(difluoromethyl)-1-ethyl-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid?
The InChIKey is RNFPNMNRSPTVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O3/c1-3-17-12-10(6(2)15-17)7(11(13)14)4-8(18)16(12)5-9(19)20/h4,11H,3,5H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(difluoromethyl)-1-ethyl-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid?
2-[4-(difluoromethyl)-1-ethyl-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid has a molecular weight of 285.25 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-1-ethyl-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid is sourced from PubChem (CID 19622961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).