5-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-1,2-dihydropyrazol-3-one

C14H7Cl2F3N6O — CID 164549180

IUPAC5-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(-c2c(-c3n[nH]c(C(F)(F)F)n3)[nH]c3c(Cl)c(Cl)ccc23)[nH][nH]1
InChIInChI=1S/C14H7Cl2F3N6O/c15-5-2-1-4-8(6-3-7(26)23-22-6)11(20-10(4)9(5)16)12-21-13(25-24-12)14(17,18)19/h1-3,20H,(H,21,24,25)(H2,22,23,26)
InChIKeyHJZXARBTJFTXPS-UHFFFAOYSA-N
MW403.15 g/mol
LogP3.96
Rot. Bonds2

About 5-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-1,2-dihydropyrazol-3-one

5-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-1,2-dihydropyrazol-3-one (PubChem CID 164549180) has the molecular formula C14H7Cl2F3N6O and a molecular weight of 403.15 g/mol. Its IUPAC name is 5-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-1,2-dihydropyrazol-3-one
PubChem CID164549180
Molecular FormulaC14H7Cl2F3N6O
Molecular Weight403.15 g/mol
Exact Mass402.00
IUPAC Name5-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(-c2c(-c3n[nH]c(C(F)(F)F)n3)[nH]c3c(Cl)c(Cl)ccc23)[nH][nH]1
InChIInChI=1S/C14H7Cl2F3N6O/c15-5-2-1-4-8(6-3-7(26)23-22-6)11(20-10(4)9(5)16)12-21-13(25-24-12)14(17,18)19/h1-3,20H,(H,21,24,25)(H2,22,23,26)
InChIKeyHJZXARBTJFTXPS-UHFFFAOYSA-N
XLogP3.96
TPSA106.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.15
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 5-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-1,2-dihydropyrazol-3-one with MolForge

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Related Compounds

US12404261, Example 78
CID 164549210
US12404261, Example 11
CID 164549245
US12404261, Example 77
CID 164549267
3-[6,7-dichloro-2-[5-(2-fluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one
CID 164549197
(Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine
CID 164549242
(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(1H-1,2,4-triazol-3-yl)methanone
CID 169197270

Frequently Asked Questions

What is the IUPAC name of 5-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-1,2-dihydropyrazol-3-one (CID 164549180) is 5-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-1,2-dihydropyrazol-3-one is O=c1cc(-c2c(-c3n[nH]c(C(F)(F)F)n3)[nH]c3c(Cl)c(Cl)ccc23)[nH][nH]1.
What is the InChIKey of 5-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-1,2-dihydropyrazol-3-one?
The InChIKey is HJZXARBTJFTXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2F3N6O/c15-5-2-1-4-8(6-3-7(26)23-22-6)11(20-10(4)9(5)16)12-21-13(25-24-12)14(17,18)19/h1-3,20H,(H,21,24,25)(H2,22,23,26).
What are the key properties of 5-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-1,2-dihydropyrazol-3-one?
5-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-1,2-dihydropyrazol-3-one has a molecular weight of 403.15 g/mol, XLogP of 3.96, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 164549180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).