4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

C23H19ClFN3O3 — CID 122458027

IUPAC4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2NCCC3)c(F)c1
InChIInChI=1S/C23H19ClFN3O3/c24-16-4-1-3-14(12-6-7-12)19(16)22(29)28-18-5-2-10-26-21(18)20(27-28)15-9-8-13(23(30)31)11-17(15)25/h1,3-4,8-9,11-12,26H,2,5-7,10H2,(H,30,31)
InChIKeyXPHYMDIHBLQAFW-UHFFFAOYSA-N
MW439.87 g/mol
LogP4.96
Rot. Bonds4

About 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 122458027) has the molecular formula C23H19ClFN3O3 and a molecular weight of 439.87 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID122458027
Molecular FormulaC23H19ClFN3O3
Molecular Weight439.87 g/mol
Exact Mass439.11
IUPAC Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2NCCC3)c(F)c1
InChIInChI=1S/C23H19ClFN3O3/c24-16-4-1-3-14(12-6-7-12)19(16)22(29)28-18-5-2-10-26-21(18)20(27-28)15-9-8-13(23(30)31)11-17(15)25/h1,3-4,8-9,11-12,26H,2,5-7,10H2,(H,30,31)
InChIKeyXPHYMDIHBLQAFW-UHFFFAOYSA-N
XLogP4.96
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 122458027) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2NCCC3)c(F)c1.
What is the InChIKey of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is XPHYMDIHBLQAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O3/c24-16-4-1-3-14(12-6-7-12)19(16)22(29)28-18-5-2-10-26-21(18)20(27-28)15-9-8-13(23(30)31)11-17(15)25/h1,3-4,8-9,11-12,26H,2,5-7,10H2,(H,30,31).
What are the key properties of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 439.87 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122458027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).