ethyl 2-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]acetate

C17H14Cl2N6O2 — CID 170427359

IUPACethyl 2-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-n2cc(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)nn1
InChIInChI=1S/C17H14Cl2N6O2/c1-2-27-15(26)9-24-8-14(22-23-24)25-7-12(10-5-20-21-6-10)11-3-4-13(18)16(19)17(11)25/h3-8H,2,9H2,1H3,(H,20,21)
InChIKeyUAPGELZSZHURFJ-UHFFFAOYSA-N
MW405.25 g/mol
LogP3.48
Rot. Bonds5

About ethyl 2-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]acetate

ethyl 2-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]acetate (PubChem CID 170427359) has the molecular formula C17H14Cl2N6O2 and a molecular weight of 405.25 g/mol. Its IUPAC name is ethyl 2-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]acetate
PubChem CID170427359
Molecular FormulaC17H14Cl2N6O2
Molecular Weight405.25 g/mol
Exact Mass404.06
IUPAC Nameethyl 2-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-n2cc(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)nn1
InChIInChI=1S/C17H14Cl2N6O2/c1-2-27-15(26)9-24-8-14(22-23-24)25-7-12(10-5-20-21-6-10)11-3-4-13(18)16(19)17(11)25/h3-8H,2,9H2,1H3,(H,20,21)
InChIKeyUAPGELZSZHURFJ-UHFFFAOYSA-N
XLogP3.48
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US20230391786, Example 328
CID 170426577
6-Chloro-3-(1H-pyrazol-4-yl)-1-(1H-triazol-4-yl)indole
CID 170426783
US20230391786, Example 111
CID 170427013
US20230391786, Example 36
CID 170427143
US20230391786, Example 103
CID 170427222
US20230391786, Example 34
CID 170427549
US20230391786, Example 48
CID 170609784
US20230391786, Example 46
CID 170610207
US20230391786, Example 138
CID 170795235
US20230391786, Example 140
CID 170795236
US20230391786, Example 198
CID 170795247
US20230391786, Example 199
CID 170795248

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]acetate (CID 170427359) is ethyl 2-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(-n2cc(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)nn1.
What is the InChIKey of ethyl 2-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]acetate?
The InChIKey is UAPGELZSZHURFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N6O2/c1-2-27-15(26)9-24-8-14(22-23-24)25-7-12(10-5-20-21-6-10)11-3-4-13(18)16(19)17(11)25/h3-8H,2,9H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]acetate?
ethyl 2-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]acetate has a molecular weight of 405.25 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]acetate is sourced from PubChem (CID 170427359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).