3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

C21H22F3N3O — CID 68721176

IUPAC3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESCCC(C)Oc1cccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H22F3N3O/c1-3-14(2)28-19-6-4-5-18(11-19)25-12-16-13-26-27-20(16)15-7-9-17(10-8-15)21(22,23)24/h4-11,13-14,25H,3,12H2,1-2H3,(H,26,27)
InChIKeyQZKDVECLSGVATH-UHFFFAOYSA-N
MW389.42 g/mol
LogP5.88
Rot. Bonds7

About 3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (PubChem CID 68721176) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
PubChem CID68721176
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESCCC(C)Oc1cccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H22F3N3O/c1-3-14(2)28-19-6-4-5-18(11-19)25-12-16-13-26-27-20(16)15-7-9-17(10-8-15)21(22,23)24/h4-11,13-14,25H,3,12H2,1-2H3,(H,26,27)
InChIKeyQZKDVECLSGVATH-UHFFFAOYSA-N
XLogP5.88
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The IUPAC name of 3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (CID 68721176) is 3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The canonical SMILES for 3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is CCC(C)Oc1cccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The InChIKey is QZKDVECLSGVATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-3-14(2)28-19-6-4-5-18(11-19)25-12-16-13-26-27-20(16)15-7-9-17(10-8-15)21(22,23)24/h4-11,13-14,25H,3,12H2,1-2H3,(H,26,27).
What are the key properties of 3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline has a molecular weight of 389.42 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 68721176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).