ethyl 1-[6-(3-methyl-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C21H17F3N4O2 — CID 118627936

IUPACethyl 1-[6-(3-methyl-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cccc4c(C)c[nH]c34)n2)c1C(F)(F)F
InChIInChI=1S/C21H17F3N4O2/c1-3-30-20(29)15-11-26-28(19(15)21(22,23)24)17-9-5-8-16(27-17)14-7-4-6-13-12(2)10-25-18(13)14/h4-11,25H,3H2,1-2H3
InChIKeyUDUIGYYUJWKSGX-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.92
Rot. Bonds4

About ethyl 1-[6-(3-methyl-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[6-(3-methyl-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 118627936) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is ethyl 1-[6-(3-methyl-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(3-methyl-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID118627936
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Nameethyl 1-[6-(3-methyl-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cccc4c(C)c[nH]c34)n2)c1C(F)(F)F
InChIInChI=1S/C21H17F3N4O2/c1-3-30-20(29)15-11-26-28(19(15)21(22,23)24)17-9-5-8-16(27-17)14-7-4-6-13-12(2)10-25-18(13)14/h4-11,25H,3H2,1-2H3
InChIKeyUDUIGYYUJWKSGX-UHFFFAOYSA-N
XLogP4.92
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10550102, Example 12
CID 130211485
US10550102, Example 13
CID 130211486
ethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71598791
ethyl 4-(1H-indazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599245
propyl 4-(2-methyl-2H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630011
ethyl 4-(3-fluoro-2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630086
4-[4-(1H-pyrazol-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid ethyl ester
CID 91928593
US10550102, Example 16
CID 118628006
US10550102, Example 17b
CID 118627940
ethyl 4-phenyl-6-(1H-pyrrol-2-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
CID 137290300
Ethyl 1-[4-(1-pyridin-2-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 139532537
Ethyl 1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 134440014

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(3-methyl-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-(3-methyl-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 118627936) is ethyl 1-[6-(3-methyl-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(3-methyl-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(3-methyl-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc4c(C)c[nH]c34)n2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[6-(3-methyl-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is UDUIGYYUJWKSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-3-30-20(29)15-11-26-28(19(15)21(22,23)24)17-9-5-8-16(27-17)14-7-4-6-13-12(2)10-25-18(13)14/h4-11,25H,3H2,1-2H3.
What are the key properties of ethyl 1-[6-(3-methyl-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[6-(3-methyl-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 414.39 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(3-methyl-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 118627936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).