4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

C25H22ClFN2O4 — CID 122458074

IUPAC4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(CO)C3)c(F)c1
InChIInChI=1S/C25H22ClFN2O4/c26-19-3-1-2-16(14-5-6-14)22(19)24(31)29-21-10-13(12-30)4-8-18(21)23(28-29)17-9-7-15(25(32)33)11-20(17)27/h1-3,7,9,11,13-14,30H,4-6,8,10,12H2,(H,32,33)
InChIKeyOUGLIVSISBKMIE-UHFFFAOYSA-N
MW468.91 g/mol
LogP4.70
Rot. Bonds5

About 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122458074) has the molecular formula C25H22ClFN2O4 and a molecular weight of 468.91 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122458074
Molecular FormulaC25H22ClFN2O4
Molecular Weight468.91 g/mol
Exact Mass468.13
IUPAC Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(CO)C3)c(F)c1
InChIInChI=1S/C25H22ClFN2O4/c26-19-3-1-2-16(14-5-6-14)22(19)24(31)29-21-10-13(12-30)4-8-18(21)23(28-29)17-9-7-15(25(32)33)11-20(17)27/h1-3,7,9,11,13-14,30H,4-6,8,10,12H2,(H,32,33)
InChIKeyOUGLIVSISBKMIE-UHFFFAOYSA-N
XLogP4.70
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid with MolForge

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Related Compounds

4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-1h-Indazol-3-Yl}benzoic Acid
CID 68159303
4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-4-Fluoro-1h-Indazol-3-Yl}-3-Fluorobenzoic Acid
CID 88920218
4-[1-(2,6-Dichlorobenzoyl)indazol-3-yl]benzoic acid
CID 60162553
Sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoate
CID 68279056
3-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920230
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid
CID 88920235
2-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920270
US10221142, Example 12A-A
CID 122458016
US10221142, Example 21A
CID 122458080
US10221142, Example 21DD
CID 122492557
US10221142, Example 21NN
CID 122492570
US10221142, Example 21E
CID 122492580

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122458074) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(CO)C3)c(F)c1.
What is the InChIKey of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is OUGLIVSISBKMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O4/c26-19-3-1-2-16(14-5-6-14)22(19)24(31)29-21-10-13(12-30)4-8-18(21)23(28-29)17-9-7-15(25(32)33)11-20(17)27/h1-3,7,9,11,13-14,30H,4-6,8,10,12H2,(H,32,33).
What are the key properties of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 468.91 g/mol, XLogP of 4.70, 5 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)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122458074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).