4-[6-(4-bromophenyl)-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid

C21H14BrF2N3O2 — CID 29090418

IUPAC4-[6-(4-bromophenyl)-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccc(Br)cc3)cc(C(F)F)c12
InChIInChI=1S/C21H14BrF2N3O2/c1-11-18-16(19(23)24)10-17(12-2-6-14(22)7-3-12)25-20(18)27(26-11)15-8-4-13(5-9-15)21(28)29/h2-10,19H,1H3,(H,28,29)
InChIKeyJTDNULNRVUNTQR-UHFFFAOYSA-N
MW458.26 g/mol
LogP5.79
Rot. Bonds4

About 4-[6-(4-bromophenyl)-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid

4-[6-(4-bromophenyl)-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid (PubChem CID 29090418) has the molecular formula C21H14BrF2N3O2 and a molecular weight of 458.26 g/mol. Its IUPAC name is 4-[6-(4-bromophenyl)-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(4-bromophenyl)-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid
PubChem CID29090418
Molecular FormulaC21H14BrF2N3O2
Molecular Weight458.26 g/mol
Exact Mass457.02
IUPAC Name4-[6-(4-bromophenyl)-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccc(Br)cc3)cc(C(F)F)c12
InChIInChI=1S/C21H14BrF2N3O2/c1-11-18-16(19(23)24)10-17(12-2-6-14(22)7-3-12)25-20(18)27(26-11)15-8-4-13(5-9-15)21(28)29/h2-10,19H,1H3,(H,28,29)
InChIKeyJTDNULNRVUNTQR-UHFFFAOYSA-N
XLogP5.79
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.26
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-bromophenyl)-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The IUPAC name of 4-[6-(4-bromophenyl)-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid (CID 29090418) is 4-[6-(4-bromophenyl)-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 4-[6-(4-bromophenyl)-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The canonical SMILES for 4-[6-(4-bromophenyl)-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid is Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccc(Br)cc3)cc(C(F)F)c12.
What is the InChIKey of 4-[6-(4-bromophenyl)-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The InChIKey is JTDNULNRVUNTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF2N3O2/c1-11-18-16(19(23)24)10-17(12-2-6-14(22)7-3-12)25-20(18)27(26-11)15-8-4-13(5-9-15)21(28)29/h2-10,19H,1H3,(H,28,29).
What are the key properties of 4-[6-(4-bromophenyl)-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
4-[6-(4-bromophenyl)-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid has a molecular weight of 458.26 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-bromophenyl)-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 29090418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).