1-[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]ethanone

C19H14ClF3N2O2 — CID 68723436

IUPAC1-[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C19H14ClF3N2O2/c1-11(26)13-4-7-17(16(20)8-13)27-10-14-9-24-25-18(14)12-2-5-15(6-3-12)19(21,22)23/h2-9H,10H2,1H3,(H,24,25)
InChIKeyNVUXNXGAKXXYNW-UHFFFAOYSA-N
MW394.78 g/mol
LogP5.53
Rot. Bonds5

About 1-[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]ethanone

1-[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]ethanone (PubChem CID 68723436) has the molecular formula C19H14ClF3N2O2 and a molecular weight of 394.78 g/mol. Its IUPAC name is 1-[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]ethanone
PubChem CID68723436
Molecular FormulaC19H14ClF3N2O2
Molecular Weight394.78 g/mol
Exact Mass394.07
IUPAC Name1-[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C19H14ClF3N2O2/c1-11(26)13-4-7-17(16(20)8-13)27-10-14-9-24-25-18(14)12-2-5-15(6-3-12)19(21,22)23/h2-9H,10H2,1H3,(H,24,25)
InChIKeyNVUXNXGAKXXYNW-UHFFFAOYSA-N
XLogP5.53
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.78
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]ethanone (CID 68723436) is 1-[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]ethanone is CC(=O)c1ccc(OCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]ethanone?
The InChIKey is NVUXNXGAKXXYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2/c1-11(26)13-4-7-17(16(20)8-13)27-10-14-9-24-25-18(14)12-2-5-15(6-3-12)19(21,22)23/h2-9H,10H2,1H3,(H,24,25).
What are the key properties of 1-[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]ethanone?
1-[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]ethanone has a molecular weight of 394.78 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]phenyl]ethanone is sourced from PubChem (CID 68723436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).