2-[4-[4-amino-6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]ethanol

C15H13ClFN7O — CID 170427472

IUPAC2-[4-[4-amino-6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]ethanol
SMILESNc1cc(Cl)c(F)c2c1c(-c1cn[nH]c1)cn2-c1cn(CCO)nn1
InChIInChI=1S/C15H13ClFN7O/c16-10-3-11(18)13-9(8-4-19-20-5-8)6-24(15(13)14(10)17)12-7-23(1-2-25)22-21-12/h3-7,25H,1-2,18H2,(H,19,20)
InChIKeyXEVOJUUQXCOVKI-UHFFFAOYSA-N
MW361.77 g/mol
LogP1.98
Rot. Bonds4

About 2-[4-[4-amino-6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]ethanol

2-[4-[4-amino-6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]ethanol (PubChem CID 170427472) has the molecular formula C15H13ClFN7O and a molecular weight of 361.77 g/mol. Its IUPAC name is 2-[4-[4-amino-6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-amino-6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]ethanol
PubChem CID170427472
Molecular FormulaC15H13ClFN7O
Molecular Weight361.77 g/mol
Exact Mass361.09
IUPAC Name2-[4-[4-amino-6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]ethanol
SMILESNc1cc(Cl)c(F)c2c1c(-c1cn[nH]c1)cn2-c1cn(CCO)nn1
InChIInChI=1S/C15H13ClFN7O/c16-10-3-11(18)13-9(8-4-19-20-5-8)6-24(15(13)14(10)17)12-7-23(1-2-25)22-21-12/h3-7,25H,1-2,18H2,(H,19,20)
InChIKeyXEVOJUUQXCOVKI-UHFFFAOYSA-N
XLogP1.98
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.77
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[4-[4-amino-6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]ethanol with MolForge

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Related Compounds

US20230391786, Example 172
CID 170795243
US20230391786, Example 173
CID 170795244
US20230391786, Example 218
CID 170795255
6-Chloro-3-(1H-pyrazol-4-yl)-1-(1H-triazol-4-yl)indole
CID 170426783
US20230391786, Example 34
CID 170427549
US20230391786, Example 138
CID 170795235
US20230391786, Example 198
CID 170795247
US20230391786, Example 200
CID 170795249
US20230391786, Example 201
CID 170795250
US20230391786, Example 227
CID 170795256
US20230391786, Example 228
CID 170795257
US20230391786, Example 229
CID 170795258

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]ethanol?
The IUPAC name of 2-[4-[4-amino-6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]ethanol (CID 170427472) is 2-[4-[4-amino-6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-amino-6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-amino-6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]ethanol is Nc1cc(Cl)c(F)c2c1c(-c1cn[nH]c1)cn2-c1cn(CCO)nn1.
What is the InChIKey of 2-[4-[4-amino-6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]ethanol?
The InChIKey is XEVOJUUQXCOVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN7O/c16-10-3-11(18)13-9(8-4-19-20-5-8)6-24(15(13)14(10)17)12-7-23(1-2-25)22-21-12/h3-7,25H,1-2,18H2,(H,19,20).
What are the key properties of 2-[4-[4-amino-6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]ethanol?
2-[4-[4-amino-6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]ethanol has a molecular weight of 361.77 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]ethanol is sourced from PubChem (CID 170427472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).