2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid

C19H20F3N3O3 — CID 68614062

IUPAC2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cnn(CC(=O)O)c1)C(=O)C1CC1
InChIInChI=1S/C19H20F3N3O3/c1-2-24(18(28)12-3-4-12)9-13-7-15(19(20,21)22)5-6-16(13)14-8-23-25(10-14)11-17(26)27/h5-8,10,12H,2-4,9,11H2,1H3,(H,26,27)
InChIKeyBJXXUGMVFZRXGB-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.41
Rot. Bonds7

About 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid

2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid (PubChem CID 68614062) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid
PubChem CID68614062
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cnn(CC(=O)O)c1)C(=O)C1CC1
InChIInChI=1S/C19H20F3N3O3/c1-2-24(18(28)12-3-4-12)9-13-7-15(19(20,21)22)5-6-16(13)14-8-23-25(10-14)11-17(26)27/h5-8,10,12H,2-4,9,11H2,1H3,(H,26,27)
InChIKeyBJXXUGMVFZRXGB-UHFFFAOYSA-N
XLogP3.41
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid (CID 68614062) is 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cnn(CC(=O)O)c1)C(=O)C1CC1.
What is the InChIKey of 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid?
The InChIKey is BJXXUGMVFZRXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-2-24(18(28)12-3-4-12)9-13-7-15(19(20,21)22)5-6-16(13)14-8-23-25(10-14)11-17(26)27/h5-8,10,12H,2-4,9,11H2,1H3,(H,26,27).
What are the key properties of 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid?
2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid has a molecular weight of 395.38 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 68614062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).