3-[1-[(2,4-difluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]prop-2-enoic acid

C16H11F2N3O2 — CID 66887908

IUPAC3-[1-[(2,4-difluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nn(Cc2ccc(F)cc2F)c2cccnc12
InChIInChI=1S/C16H11F2N3O2/c17-11-4-3-10(12(18)8-11)9-21-14-2-1-7-19-16(14)13(20-21)5-6-15(22)23/h1-8H,9H2,(H,22,23)
InChIKeyDLGWVNASSQAVSJ-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.86
Rot. Bonds4

About 3-[1-[(2,4-difluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]prop-2-enoic acid

3-[1-[(2,4-difluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]prop-2-enoic acid (PubChem CID 66887908) has the molecular formula C16H11F2N3O2 and a molecular weight of 315.28 g/mol. Its IUPAC name is 3-[1-[(2,4-difluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-[(2,4-difluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]prop-2-enoic acid
PubChem CID66887908
Molecular FormulaC16H11F2N3O2
Molecular Weight315.28 g/mol
Exact Mass315.08
IUPAC Name3-[1-[(2,4-difluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nn(Cc2ccc(F)cc2F)c2cccnc12
InChIInChI=1S/C16H11F2N3O2/c17-11-4-3-10(12(18)8-11)9-21-14-2-1-7-19-16(14)13(20-21)5-6-15(22)23/h1-8H,9H2,(H,22,23)
InChIKeyDLGWVNASSQAVSJ-UHFFFAOYSA-N
XLogP2.86
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]prop-2-enoic acid (CID 66887908) is 3-[1-[(2,4-difluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-[(2,4-difluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1-[(2,4-difluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]prop-2-enoic acid is O=C(O)C=Cc1nn(Cc2ccc(F)cc2F)c2cccnc12.
What is the InChIKey of 3-[1-[(2,4-difluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is DLGWVNASSQAVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O2/c17-11-4-3-10(12(18)8-11)9-21-14-2-1-7-19-16(14)13(20-21)5-6-15(22)23/h1-8H,9H2,(H,22,23).
What are the key properties of 3-[1-[(2,4-difluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]prop-2-enoic acid?
3-[1-[(2,4-difluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 315.28 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-difluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 66887908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).