4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid

C25H26ClFN2O4 — CID 129091521

IUPAC4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2nn(C(=O)c3c(C4CC4)ccc(F)c3Cl)c3c2CCC(CO)C3)CC1
InChIInChI=1S/C25H26ClFN2O4/c26-22-19(27)10-9-17(14-2-3-14)21(22)24(31)29-20-11-13(12-30)1-8-18(20)23(28-29)15-4-6-16(7-5-15)25(32)33/h4,9-10,13-14,16,30H,1-3,5-8,11-12H2,(H,32,33)
InChIKeyIGYAUHQCRPJGPR-UHFFFAOYSA-N
MW472.94 g/mol
LogP4.61
Rot. Bonds5

About 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid

4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 129091521) has the molecular formula C25H26ClFN2O4 and a molecular weight of 472.94 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID129091521
Molecular FormulaC25H26ClFN2O4
Molecular Weight472.94 g/mol
Exact Mass472.16
IUPAC Name4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2nn(C(=O)c3c(C4CC4)ccc(F)c3Cl)c3c2CCC(CO)C3)CC1
InChIInChI=1S/C25H26ClFN2O4/c26-22-19(27)10-9-17(14-2-3-14)21(22)24(31)29-20-11-13(12-30)1-8-18(20)23(28-29)15-4-6-16(7-5-15)25(32)33/h4,9-10,13-14,16,30H,1-3,5-8,11-12H2,(H,32,33)
InChIKeyIGYAUHQCRPJGPR-UHFFFAOYSA-N
XLogP4.61
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73293431
US10287272, Example 5W
CID 129094863
US10287272, Example 6A
CID 129094880
US10287272, Example 5DD
CID 129094883
US10287272, Example 5II
CID 129095542
US10287272, Example 5X
CID 129095845
US10287272, Example 5Z
CID 129095846
US10287272, Example 5EE
CID 129096175
US10287272, Example 5AA
CID 129096180
US10287272, Example 5BB
CID 129096182
US10287272, Example 6N
CID 129096185
US10287272, Example 7D
CID 129096194

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 129091521) is 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=C(c2nn(C(=O)c3c(C4CC4)ccc(F)c3Cl)c3c2CCC(CO)C3)CC1.
What is the InChIKey of 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is IGYAUHQCRPJGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O4/c26-22-19(27)10-9-17(14-2-3-14)21(22)24(31)29-20-11-13(12-30)1-8-18(20)23(28-29)15-4-6-16(7-5-15)25(32)33/h4,9-10,13-14,16,30H,1-3,5-8,11-12H2,(H,32,33).
What are the key properties of 4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
4-[1-(2-chloro-6-cyclopropyl-3-fluorobenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 472.94 g/mol, XLogP of 4.61, 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-cyclopropyl-3-fluorobenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129091521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).