2-[[4-(4-acetylphenyl)-3-ethyl-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid

C27H23F3N4O4 — CID 71211890

IUPAC2-[[4-(4-acetylphenyl)-3-ethyl-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
SMILESCCc1nn(-c2ncccc2C)c(Nc2ccc(OC(F)(F)F)cc2C(=O)O)c1-c1ccc(C(C)=O)cc1
InChIInChI=1S/C27H23F3N4O4/c1-4-21-23(18-9-7-17(8-10-18)16(3)35)25(34(33-21)24-15(2)6-5-13-31-24)32-22-12-11-19(38-27(28,29)30)14-20(22)26(36)37/h5-14,32H,4H2,1-3H3,(H,36,37)
InChIKeyOCEZMNWCASBYJN-UHFFFAOYSA-N
MW524.50 g/mol
LogP6.35
Rot. Bonds8

About 2-[[4-(4-acetylphenyl)-3-ethyl-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid

2-[[4-(4-acetylphenyl)-3-ethyl-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid (PubChem CID 71211890) has the molecular formula C27H23F3N4O4 and a molecular weight of 524.50 g/mol. Its IUPAC name is 2-[[4-(4-acetylphenyl)-3-ethyl-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-acetylphenyl)-3-ethyl-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
PubChem CID71211890
Molecular FormulaC27H23F3N4O4
Molecular Weight524.50 g/mol
Exact Mass524.17
IUPAC Name2-[[4-(4-acetylphenyl)-3-ethyl-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
SMILESCCc1nn(-c2ncccc2C)c(Nc2ccc(OC(F)(F)F)cc2C(=O)O)c1-c1ccc(C(C)=O)cc1
InChIInChI=1S/C27H23F3N4O4/c1-4-21-23(18-9-7-17(8-10-18)16(3)35)25(34(33-21)24-15(2)6-5-13-31-24)32-22-12-11-19(38-27(28,29)30)14-20(22)26(36)37/h5-14,32H,4H2,1-3H3,(H,36,37)
InChIKeyOCEZMNWCASBYJN-UHFFFAOYSA-N
XLogP6.35
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-acetylphenyl)-3-ethyl-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-[[4-(4-acetylphenyl)-3-ethyl-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid (CID 71211890) is 2-[[4-(4-acetylphenyl)-3-ethyl-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-[[4-(4-acetylphenyl)-3-ethyl-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-[[4-(4-acetylphenyl)-3-ethyl-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid is CCc1nn(-c2ncccc2C)c(Nc2ccc(OC(F)(F)F)cc2C(=O)O)c1-c1ccc(C(C)=O)cc1.
What is the InChIKey of 2-[[4-(4-acetylphenyl)-3-ethyl-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
The InChIKey is OCEZMNWCASBYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O4/c1-4-21-23(18-9-7-17(8-10-18)16(3)35)25(34(33-21)24-15(2)6-5-13-31-24)32-22-12-11-19(38-27(28,29)30)14-20(22)26(36)37/h5-14,32H,4H2,1-3H3,(H,36,37).
What are the key properties of 2-[[4-(4-acetylphenyl)-3-ethyl-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
2-[[4-(4-acetylphenyl)-3-ethyl-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid has a molecular weight of 524.50 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-acetylphenyl)-3-ethyl-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 71211890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).