3-[4-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-3-pyridinyl]prop-2-enoic acid

C20H14ClF3N4O4 — CID 67337188

IUPAC3-[4-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnccc1NC(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C20H14ClF3N4O4/c21-13-3-1-2-4-15(13)28-18(9-16(27-28)20(22,23)24)32-11-17(29)26-14-7-8-25-10-12(14)5-6-19(30)31/h1-10H,11H2,(H,30,31)(H,25,26,29)
InChIKeyKAJNPWXFFZUUQI-UHFFFAOYSA-N
MW466.80 g/mol
LogP4.05
Rot. Bonds7

About 3-[4-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-3-pyridinyl]prop-2-enoic acid

3-[4-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 67337188) has the molecular formula C20H14ClF3N4O4 and a molecular weight of 466.80 g/mol. Its IUPAC name is 3-[4-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID67337188
Molecular FormulaC20H14ClF3N4O4
Molecular Weight466.80 g/mol
Exact Mass466.07
IUPAC Name3-[4-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnccc1NC(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C20H14ClF3N4O4/c21-13-3-1-2-4-15(13)28-18(9-16(27-28)20(22,23)24)32-11-17(29)26-14-7-8-25-10-12(14)5-6-19(30)31/h1-10H,11H2,(H,30,31)(H,25,26,29)
InChIKeyKAJNPWXFFZUUQI-UHFFFAOYSA-N
XLogP4.05
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.80
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-pyridin-3-ylacetamide
CID 57458479
N-(2-chloro-4-methylphenyl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 57458383
2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid
CID 57458592
2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid
CID 57458553
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-quinolin-5-ylacetamide
CID 57458469
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(2,6-dimethylphenyl)acetamide
CID 57458370
5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid
CID 59240271
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5-methoxy-2-methylphenyl)acetamide
CID 57458246
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 57458428
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
CID 57458369
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 57470290
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate
CID 159209652

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-3-pyridinyl]prop-2-enoic acid (CID 67337188) is 3-[4-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-3-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1cnccc1NC(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1Cl.
What is the InChIKey of 3-[4-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is KAJNPWXFFZUUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O4/c21-13-3-1-2-4-15(13)28-18(9-16(27-28)20(22,23)24)32-11-17(29)26-14-7-8-25-10-12(14)5-6-19(30)31/h1-10H,11H2,(H,30,31)(H,25,26,29).
What are the key properties of 3-[4-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-3-pyridinyl]prop-2-enoic acid?
3-[4-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 466.80 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 67337188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).