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

C25H21F3N4O3 — CID 16660802

IUPAC2-[[3-ethyl-1-(3-methyl-2-pyridinyl)-4-phenylpyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
SMILESCCc1nn(-c2ncccc2C)c(Nc2ccc(OC(F)(F)F)cc2C(=O)O)c1-c1ccccc1
InChIInChI=1S/C25H21F3N4O3/c1-3-19-21(16-9-5-4-6-10-16)23(32(31-19)22-15(2)8-7-13-29-22)30-20-12-11-17(35-25(26,27)28)14-18(20)24(33)34/h4-14,30H,3H2,1-2H3,(H,33,34)
InChIKeyURXQPHPBFJVTCT-UHFFFAOYSA-N
MW482.46 g/mol
LogP6.15
Rot. Bonds7

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

2-[[3-ethyl-1-(3-methyl-2-pyridinyl)-4-phenylpyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid (PubChem CID 16660802) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is 2-[[3-ethyl-1-(3-methyl-2-pyridinyl)-4-phenylpyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-[[3-ethyl-1-(3-methyl-2-pyridinyl)-4-phenylpyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
PubChem CID16660802
Molecular FormulaC25H21F3N4O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC Name2-[[3-ethyl-1-(3-methyl-2-pyridinyl)-4-phenylpyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
SMILESCCc1nn(-c2ncccc2C)c(Nc2ccc(OC(F)(F)F)cc2C(=O)O)c1-c1ccccc1
InChIInChI=1S/C25H21F3N4O3/c1-3-19-21(16-9-5-4-6-10-16)23(32(31-19)22-15(2)8-7-13-29-22)30-20-12-11-17(35-25(26,27)28)14-18(20)24(33)34/h4-14,30H,3H2,1-2H3,(H,33,34)
InChIKeyURXQPHPBFJVTCT-UHFFFAOYSA-N
XLogP6.15
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-{[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoic acid
CID 2727739
1-[6-(3-Propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 126754445
2-(1-(2-chlorophenyl)-3-methyl-4-(quinoxalin-6-yl)-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 46175738
2-(1-(2-ethylphenyl)-3-methyl-4-(quinoxalin-6-yl)-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 46176000
2-(4-(4-acetylphenyl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52941463
5-methoxy-2-(4-(4-methoxyphenyl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 52941986
5-methoxy-2-(3-methyl-1-o-tolyl-4-p-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 52942696
2-(4-(4-fluorophenyl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52943163
2-(4-(3,4-dimethylphenyl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52940754
2-(1-cyclohexyl-3-methyl-4-(quinoxalin-6-yl)-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52941478
2-(4-(3,4-difluorophenyl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52945627
5-methoxy-2-(3-methyl-4-(quinoxalin-6-yl)-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 52946211

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethyl-1-(3-methyl-2-pyridinyl)-4-phenylpyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-[[3-ethyl-1-(3-methyl-2-pyridinyl)-4-phenylpyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid (CID 16660802) is 2-[[3-ethyl-1-(3-methyl-2-pyridinyl)-4-phenylpyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-[[3-ethyl-1-(3-methyl-2-pyridinyl)-4-phenylpyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-[[3-ethyl-1-(3-methyl-2-pyridinyl)-4-phenylpyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid is CCc1nn(-c2ncccc2C)c(Nc2ccc(OC(F)(F)F)cc2C(=O)O)c1-c1ccccc1.
What is the InChIKey of 2-[[3-ethyl-1-(3-methyl-2-pyridinyl)-4-phenylpyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
The InChIKey is URXQPHPBFJVTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c1-3-19-21(16-9-5-4-6-10-16)23(32(31-19)22-15(2)8-7-13-29-22)30-20-12-11-17(35-25(26,27)28)14-18(20)24(33)34/h4-14,30H,3H2,1-2H3,(H,33,34).
What are the key properties of 2-[[3-ethyl-1-(3-methyl-2-pyridinyl)-4-phenylpyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
2-[[3-ethyl-1-(3-methyl-2-pyridinyl)-4-phenylpyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid has a molecular weight of 482.46 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethyl-1-(3-methyl-2-pyridinyl)-4-phenylpyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 16660802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).