3-[(1-pyridin-3-ylpyrazole-3-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

C19H15F3N4O3 — CID 167867876

IUPAC3-[(1-pyridin-3-ylpyrazole-3-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccn(-c2cccnc2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15F3N4O3/c20-19(21,22)13-5-3-12(4-6-13)16(10-17(27)28)24-18(29)15-7-9-26(25-15)14-2-1-8-23-11-14/h1-9,11,16H,10H2,(H,24,29)(H,27,28)
InChIKeyOWQJLEWFFYFWQZ-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.23
Rot. Bonds6

About 3-[(1-pyridin-3-ylpyrazole-3-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

3-[(1-pyridin-3-ylpyrazole-3-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 167867876) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is 3-[(1-pyridin-3-ylpyrazole-3-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[(1-pyridin-3-ylpyrazole-3-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID167867876
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Name3-[(1-pyridin-3-ylpyrazole-3-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccn(-c2cccnc2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15F3N4O3/c20-19(21,22)13-5-3-12(4-6-13)16(10-17(27)28)24-18(29)15-7-9-26(25-15)14-2-1-8-23-11-14/h1-9,11,16H,10H2,(H,24,29)(H,27,28)
InChIKeyOWQJLEWFFYFWQZ-UHFFFAOYSA-N
XLogP3.23
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
CID 119210009
3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 90093914
(2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid
CID 119360865
3-(4-fluorophenyl)-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 119169568
3-(4-tert-butylphenyl)-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
CID 119209886
3-[(3-oxo-2-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 90093719
3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid
CID 119211933
(4-tert-butylphenyl)methyl 1-pyridin-3-ylpyrazole-3-carboxylate
CID 166359913
1-(3-fluorophenyl)-N-[(2S)-2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide
CID 52833946
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
N-[(2S)-1-ethylsulfonylpropan-2-yl]-1-phenylpyrazole-3-carboxamide
CID 95322595
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034

Frequently Asked Questions

What is the IUPAC name of 3-[(1-pyridin-3-ylpyrazole-3-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[(1-pyridin-3-ylpyrazole-3-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 167867876) is 3-[(1-pyridin-3-ylpyrazole-3-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[(1-pyridin-3-ylpyrazole-3-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[(1-pyridin-3-ylpyrazole-3-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is O=C(O)CC(NC(=O)c1ccn(-c2cccnc2)n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[(1-pyridin-3-ylpyrazole-3-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is OWQJLEWFFYFWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c20-19(21,22)13-5-3-12(4-6-13)16(10-17(27)28)24-18(29)15-7-9-26(25-15)14-2-1-8-23-11-14/h1-9,11,16H,10H2,(H,24,29)(H,27,28).
What are the key properties of 3-[(1-pyridin-3-ylpyrazole-3-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
3-[(1-pyridin-3-ylpyrazole-3-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 404.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-pyridin-3-ylpyrazole-3-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 167867876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).