4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-fluorobenzoic acid

C24H15ClF2N2O3 — CID 73295764

IUPAC4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)c(F)c1
InChIInChI=1S/C24H15ClF2N2O3/c25-16-4-1-3-14(12-7-8-12)20(16)23(30)29-19-6-2-5-17(26)21(19)22(28-29)15-10-9-13(24(31)32)11-18(15)27/h1-6,9-12H,7-8H2,(H,31,32)
InChIKeyITAJZCHZGRGIEJ-UHFFFAOYSA-N
MW452.84 g/mol
LogP5.90
Rot. Bonds4

About 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-fluorobenzoic acid

4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 73295764) has the molecular formula C24H15ClF2N2O3 and a molecular weight of 452.84 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID73295764
Molecular FormulaC24H15ClF2N2O3
Molecular Weight452.84 g/mol
Exact Mass452.07
IUPAC Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)c(F)c1
InChIInChI=1S/C24H15ClF2N2O3/c25-16-4-1-3-14(12-7-8-12)20(16)23(30)29-19-6-2-5-17(26)21(19)22(28-29)15-10-9-13(24(31)32)11-18(15)27/h1-6,9-12H,7-8H2,(H,31,32)
InChIKeyITAJZCHZGRGIEJ-UHFFFAOYSA-N
XLogP5.90
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.84
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 68159303
CID 68159303
CID 88920218
CID 88920218
CID 60162553
CID 60162553
CID 68278907
CID 68278907
CID 68279056
CID 68279056
CID 68279071
CID 68279071
CID 73293431
CID 73293431
CID 88920230
CID 88920230
CID 88920235
CID 88920235
CID 88920270
CID 88920270
CID 117972738
CID 117972738
CID 122458016
CID 122458016

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-fluorobenzoic acid (CID 73295764) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)c(F)c1.
What is the InChIKey of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is ITAJZCHZGRGIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF2N2O3/c25-16-4-1-3-14(12-7-8-12)20(16)23(30)29-19-6-2-5-17(26)21(19)22(28-29)15-10-9-13(24(31)32)11-18(15)27/h1-6,9-12H,7-8H2,(H,31,32).
What are the key properties of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 452.84 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73295764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).