2-[[3-(3-ethylphenyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid

C25H24N4O2 — CID 71211734

IUPAC2-[[3-(3-ethylphenyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
SMILESCCc1cccc(-c2cc(Nc3ccc(C)cc3C(=O)O)n(-c3ncccc3C)n2)c1
InChIInChI=1S/C25H24N4O2/c1-4-18-8-5-9-19(14-18)22-15-23(29(28-22)24-17(3)7-6-12-26-24)27-21-11-10-16(2)13-20(21)25(30)31/h5-15,27H,4H2,1-3H3,(H,30,31)
InChIKeyURUCKDBIWBIBBJ-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.56
Rot. Bonds6

About 2-[[3-(3-ethylphenyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid

2-[[3-(3-ethylphenyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid (PubChem CID 71211734) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[[3-(3-ethylphenyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[3-(3-ethylphenyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
PubChem CID71211734
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name2-[[3-(3-ethylphenyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
SMILESCCc1cccc(-c2cc(Nc3ccc(C)cc3C(=O)O)n(-c3ncccc3C)n2)c1
InChIInChI=1S/C25H24N4O2/c1-4-18-8-5-9-19(14-18)22-15-23(29(28-22)24-17(3)7-6-12-26-24)27-21-11-10-16(2)13-20(21)25(30)31/h5-15,27H,4H2,1-3H3,(H,30,31)
InChIKeyURUCKDBIWBIBBJ-UHFFFAOYSA-N
XLogP5.56
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-ethylphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
CID 71211792
2-[[3-(3-ethylphenyl)-1-(2-methylquinolin-4-yl)pyrazol-5-yl]amino]-5-fluorobenzoic acid
CID 71211670
2-[[1-(3,5-dimethyl-4-pyridinyl)-3-(3-propan-2-yloxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
CID 69135936
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-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
CID 154060064
2-[[4-(4-acetylphenyl)-3-ethyl-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
CID 71211890
2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]pyridine-3-carboxylic acid
CID 11222956
2-[[1-(3,6-dimethylpyrazin-2-yl)-3-(3-methoxyphenyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
CID 71211665
2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic acid
CID 69276840
2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
CID 10785748

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-ethylphenyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[3-(3-ethylphenyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid (CID 71211734) is 2-[[3-(3-ethylphenyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[3-(3-ethylphenyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[3-(3-ethylphenyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid is CCc1cccc(-c2cc(Nc3ccc(C)cc3C(=O)O)n(-c3ncccc3C)n2)c1.
What is the InChIKey of 2-[[3-(3-ethylphenyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
The InChIKey is URUCKDBIWBIBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-4-18-8-5-9-19(14-18)22-15-23(29(28-22)24-17(3)7-6-12-26-24)27-21-11-10-16(2)13-20(21)25(30)31/h5-15,27H,4H2,1-3H3,(H,30,31).
What are the key properties of 2-[[3-(3-ethylphenyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
2-[[3-(3-ethylphenyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid has a molecular weight of 412.49 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-ethylphenyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 71211734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).