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

C26H26ClF3N2O4 — CID 129091522

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(CO)C3)CC1
InChIInChI=1S/C26H26ClF3N2O4/c27-19-3-1-2-18(25(10-11-25)26(28,29)30)21(19)23(34)32-20-12-14(13-33)4-9-17(20)22(31-32)15-5-7-16(8-6-15)24(35)36/h1-3,5,14,16,33H,4,6-13H2,(H,35,36)
InChIKeyQAFOKQIYEDRCOC-UHFFFAOYSA-N
MW522.95 g/mol
LogP5.18
Rot. Bonds5

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

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 129091522) has the molecular formula C26H26ClF3N2O4 and a molecular weight of 522.95 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID129091522
Molecular FormulaC26H26ClF3N2O4
Molecular Weight522.95 g/mol
Exact Mass522.15
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(CO)C3)CC1
InChIInChI=1S/C26H26ClF3N2O4/c27-19-3-1-2-18(25(10-11-25)26(28,29)30)21(19)23(34)32-20-12-14(13-33)4-9-17(20)22(31-32)15-5-7-16(8-6-15)24(35)36/h1-3,5,14,16,33H,4,6-13H2,(H,35,36)
InChIKeyQAFOKQIYEDRCOC-UHFFFAOYSA-N
XLogP5.18
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.95
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 73293431
CID 73293431
CID 122458080
CID 122458080
CID 122492611
CID 122492611
CID 122492618
CID 122492618
CID 122492630
CID 122492630
CID 122492636
CID 122492636
CID 122492890
CID 122492890
CID 129094863
CID 129094863
CID 129094879
CID 129094879
CID 129094880
CID 129094880
CID 129094883
CID 129094883
CID 129095542
CID 129095542

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 129091522) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-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-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-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(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(CO)C3)CC1.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QAFOKQIYEDRCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N2O4/c27-19-3-1-2-18(25(10-11-25)26(28,29)30)21(19)23(34)32-20-12-14(13-33)4-9-17(20)22(31-32)15-5-7-16(8-6-15)24(35)36/h1-3,5,14,16,33H,4,6-13H2,(H,35,36).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 522.95 g/mol, XLogP of 5.18, 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-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129091522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).