2-[1-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethyl)anilino]pyrazol-5-yl]propanoic acid

C19H17F3N4O2 — CID 174734169

IUPAC2-[1-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethyl)anilino]pyrazol-5-yl]propanoic acid
SMILESCc1cc(-n2nc(Nc3cccc(C(F)(F)F)c3)cc2C(C)C(=O)O)ccn1
InChIInChI=1S/C19H17F3N4O2/c1-11-8-15(6-7-23-11)26-16(12(2)18(27)28)10-17(25-26)24-14-5-3-4-13(9-14)19(20,21)22/h3-10,12H,1-2H3,(H,24,25)(H,27,28)
InChIKeyNLMSDRDKBCYQGF-UHFFFAOYSA-N
MW390.37 g/mol
LogP4.53
Rot. Bonds5

About 2-[1-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethyl)anilino]pyrazol-5-yl]propanoic acid

2-[1-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethyl)anilino]pyrazol-5-yl]propanoic acid (PubChem CID 174734169) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 2-[1-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethyl)anilino]pyrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethyl)anilino]pyrazol-5-yl]propanoic acid
PubChem CID174734169
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name2-[1-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethyl)anilino]pyrazol-5-yl]propanoic acid
SMILESCc1cc(-n2nc(Nc3cccc(C(F)(F)F)c3)cc2C(C)C(=O)O)ccn1
InChIInChI=1S/C19H17F3N4O2/c1-11-8-15(6-7-23-11)26-16(12(2)18(27)28)10-17(25-26)24-14-5-3-4-13(9-14)19(20,21)22/h3-10,12H,1-2H3,(H,24,25)(H,27,28)
InChIKeyNLMSDRDKBCYQGF-UHFFFAOYSA-N
XLogP4.53
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N,4-N-bis[3-(trifluoromethyl)phenyl]pyridine-2,4-diamine
CID 11696916
N-butan-2-yl-4-[3-(trifluoromethyl)anilino]pyridine-2-carboxamide
CID 109203369
2-anilino-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 109176138
[2-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363719
4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113192978
N-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]acetamide
CID 113034847
N-(2-phenylethyl)-2-[3-(trifluoromethyl)anilino]pyridine-4-carboxamide
CID 109172217
1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905528
[4-(trifluoromethyl)-2-pyridinyl]carbamic acid
CID 67479537
6-[3-(trifluoromethyl)anilino]pyridazine-3-carboxylic acid
CID 60790862
(2R)-2-[3-(pyridin-2-ylamino)phenyl]propanoic acid
CID 92845475
2-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 47255196

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethyl)anilino]pyrazol-5-yl]propanoic acid?
The IUPAC name of 2-[1-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethyl)anilino]pyrazol-5-yl]propanoic acid (CID 174734169) is 2-[1-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethyl)anilino]pyrazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[1-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethyl)anilino]pyrazol-5-yl]propanoic acid?
The canonical SMILES for 2-[1-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethyl)anilino]pyrazol-5-yl]propanoic acid is Cc1cc(-n2nc(Nc3cccc(C(F)(F)F)c3)cc2C(C)C(=O)O)ccn1.
What is the InChIKey of 2-[1-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethyl)anilino]pyrazol-5-yl]propanoic acid?
The InChIKey is NLMSDRDKBCYQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-11-8-15(6-7-23-11)26-16(12(2)18(27)28)10-17(25-26)24-14-5-3-4-13(9-14)19(20,21)22/h3-10,12H,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 2-[1-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethyl)anilino]pyrazol-5-yl]propanoic acid?
2-[1-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethyl)anilino]pyrazol-5-yl]propanoic acid has a molecular weight of 390.37 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethyl)anilino]pyrazol-5-yl]propanoic acid is sourced from PubChem (CID 174734169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).