4-[1-[(5-chloro-2-cyanophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

C21H12ClFN4O2 — CID 73297115

IUPAC4-[1-[(5-chloro-2-cyanophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESN#Cc1ccc(Cl)cc1Cn1nc(-c2ccc(C(=O)O)cc2F)c2ncccc21
InChIInChI=1S/C21H12ClFN4O2/c22-15-5-3-13(10-24)14(8-15)11-27-18-2-1-7-25-20(18)19(26-27)16-6-4-12(21(28)29)9-17(16)23/h1-9H,11H2,(H,28,29)
InChIKeyFMOGOMQESOYLOL-UHFFFAOYSA-N
MW406.80 g/mol
LogP4.51
Rot. Bonds4

About 4-[1-[(5-chloro-2-cyanophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-[(5-chloro-2-cyanophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 73297115) has the molecular formula C21H12ClFN4O2 and a molecular weight of 406.80 g/mol. Its IUPAC name is 4-[1-[(5-chloro-2-cyanophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[(5-chloro-2-cyanophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID73297115
Molecular FormulaC21H12ClFN4O2
Molecular Weight406.80 g/mol
Exact Mass406.06
IUPAC Name4-[1-[(5-chloro-2-cyanophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESN#Cc1ccc(Cl)cc1Cn1nc(-c2ccc(C(=O)O)cc2F)c2ncccc21
InChIInChI=1S/C21H12ClFN4O2/c22-15-5-3-13(10-24)14(8-15)11-27-18-2-1-7-25-20(18)19(26-27)16-6-4-12(21(28)29)9-17(16)23/h1-9H,11H2,(H,28,29)
InChIKeyFMOGOMQESOYLOL-UHFFFAOYSA-N
XLogP4.51
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.80
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-chloro-2-cyanophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[(5-chloro-2-cyanophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 73297115) is 4-[1-[(5-chloro-2-cyanophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[(5-chloro-2-cyanophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[(5-chloro-2-cyanophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is N#Cc1ccc(Cl)cc1Cn1nc(-c2ccc(C(=O)O)cc2F)c2ncccc21.
What is the InChIKey of 4-[1-[(5-chloro-2-cyanophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is FMOGOMQESOYLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN4O2/c22-15-5-3-13(10-24)14(8-15)11-27-18-2-1-7-25-20(18)19(26-27)16-6-4-12(21(28)29)9-17(16)23/h1-9H,11H2,(H,28,29).
What are the key properties of 4-[1-[(5-chloro-2-cyanophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-[(5-chloro-2-cyanophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 406.80 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-chloro-2-cyanophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73297115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).