2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-ethylphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid

C25H22F3N5O3 — CID 71211792

IUPAC2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-ethylphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
SMILESCCc1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3C(=O)O)n(-c3nc(C)cnc3C)n2)c1
InChIInChI=1S/C25H22F3N5O3/c1-4-16-6-5-7-17(10-16)21-12-22(33(32-21)23-15(3)29-13-14(2)30-23)31-20-9-8-18(36-25(26,27)28)11-19(20)24(34)35/h5-13,31H,4H2,1-3H3,(H,34,35)
InChIKeyGVDNCDDTDIAWQF-UHFFFAOYSA-N
MW497.48 g/mol
LogP5.85
Rot. Bonds7

About 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-ethylphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid

2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-ethylphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid (PubChem CID 71211792) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-ethylphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-ethylphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
PubChem CID71211792
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC Name2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-ethylphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
SMILESCCc1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3C(=O)O)n(-c3nc(C)cnc3C)n2)c1
InChIInChI=1S/C25H22F3N5O3/c1-4-16-6-5-7-17(10-16)21-12-22(33(32-21)23-15(3)29-13-14(2)30-23)31-20-9-8-18(36-25(26,27)28)11-19(20)24(34)35/h5-13,31H,4H2,1-3H3,(H,34,35)
InChIKeyGVDNCDDTDIAWQF-UHFFFAOYSA-N
XLogP5.85
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.48
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-ethylphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-ethylphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid (CID 71211792) is 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-ethylphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-ethylphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-ethylphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid is CCc1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3C(=O)O)n(-c3nc(C)cnc3C)n2)c1.
What is the InChIKey of 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-ethylphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
The InChIKey is GVDNCDDTDIAWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c1-4-16-6-5-7-17(10-16)21-12-22(33(32-21)23-15(3)29-13-14(2)30-23)31-20-9-8-18(36-25(26,27)28)11-19(20)24(34)35/h5-13,31H,4H2,1-3H3,(H,34,35).
What are the key properties of 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-ethylphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-ethylphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid has a molecular weight of 497.48 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-ethylphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 71211792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).