4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

C23H15ClFN3O3 — CID 73296833

IUPAC4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESC/C=C/c1cccc(Cl)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncccc21
InChIInChI=1S/C23H15ClFN3O3/c1-2-5-13-6-3-7-16(24)19(13)22(29)28-18-8-4-11-26-21(18)20(27-28)15-10-9-14(23(30)31)12-17(15)25/h2-12H,1H3,(H,30,31)/b5-2+
InChIKeySDAFCQOHKWKKHV-GORDUTHDSA-N
MW435.84 g/mol
LogP5.31
Rot. Bonds4

About 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 73296833) has the molecular formula C23H15ClFN3O3 and a molecular weight of 435.84 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID73296833
Molecular FormulaC23H15ClFN3O3
Molecular Weight435.84 g/mol
Exact Mass435.08
IUPAC Name4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESC/C=C/c1cccc(Cl)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncccc21
InChIInChI=1S/C23H15ClFN3O3/c1-2-5-13-6-3-7-16(24)19(13)22(29)28-18-8-4-11-26-21(18)20(27-28)15-10-9-14(23(30)31)12-17(15)25/h2-12H,1H3,(H,30,31)/b5-2+
InChIKeySDAFCQOHKWKKHV-GORDUTHDSA-N
XLogP5.31
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.84
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 73296833) is 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is C/C=C/c1cccc(Cl)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncccc21.
What is the InChIKey of 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is SDAFCQOHKWKKHV-GORDUTHDSA-N. The full InChI is InChI=1S/C23H15ClFN3O3/c1-2-5-13-6-3-7-16(24)19(13)22(29)28-18-8-4-11-26-21(18)20(27-28)15-10-9-14(23(30)31)12-17(15)25/h2-12H,1H3,(H,30,31)/b5-2+.
What are the key properties of 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 435.84 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73296833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).