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

C24H20F3N5O4 — CID 71211665

IUPAC2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-methoxyphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
SMILESCOc1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3C(=O)O)n(-c3nc(C)cnc3C)n2)c1
InChIInChI=1S/C24H20F3N5O4/c1-13-12-28-14(2)22(29-13)32-21(11-20(31-32)15-5-4-6-16(9-15)35-3)30-19-8-7-17(36-24(25,26)27)10-18(19)23(33)34/h4-12,30H,1-3H3,(H,33,34)
InChIKeyMIEBLWGMCCOKOH-UHFFFAOYSA-N
MW499.45 g/mol
LogP5.30
Rot. Bonds7

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

2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-methoxyphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid (PubChem CID 71211665) has the molecular formula C24H20F3N5O4 and a molecular weight of 499.45 g/mol. Its IUPAC name is 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-methoxyphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-methoxyphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
PubChem CID71211665
Molecular FormulaC24H20F3N5O4
Molecular Weight499.45 g/mol
Exact Mass499.15
IUPAC Name2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-methoxyphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
SMILESCOc1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3C(=O)O)n(-c3nc(C)cnc3C)n2)c1
InChIInChI=1S/C24H20F3N5O4/c1-13-12-28-14(2)22(29-13)32-21(11-20(31-32)15-5-4-6-16(9-15)35-3)30-19-8-7-17(36-24(25,26)27)10-18(19)23(33)34/h4-12,30H,1-3H3,(H,33,34)
InChIKeyMIEBLWGMCCOKOH-UHFFFAOYSA-N
XLogP5.30
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.45
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-methoxyphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-ethylphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
CID 71211792
5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69276897
5-methoxy-2-[[3-(4-methylphenyl)-1-pyridin-2-ylpyrazol-5-yl]amino]benzoic acid
CID 71211731
5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69277760
2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 154060061
2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
CID 69135936
2-[[1-(2,6-dimethylphenyl)-3-(3,3,3-trifluoropropyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 10252284
2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 10069159
3-(3-methoxyphenyl)-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide
CID 121089502
5-methoxy-2-[(3-methyl-1,4-diphenylpyrazol-5-yl)amino]benzoic acid
CID 69276977
N-(3-methoxyphenyl)-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 42803007
5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid
CID 155134478

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-methoxyphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-methoxyphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid (CID 71211665) is 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-methoxyphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-methoxyphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-methoxyphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid is COc1cccc(-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-methoxyphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
The InChIKey is MIEBLWGMCCOKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O4/c1-13-12-28-14(2)22(29-13)32-21(11-20(31-32)15-5-4-6-16(9-15)35-3)30-19-8-7-17(36-24(25,26)27)10-18(19)23(33)34/h4-12,30H,1-3H3,(H,33,34).
What are the key properties of 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-methoxyphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-methoxyphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid has a molecular weight of 499.45 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-methoxyphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 71211665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).