[4-(2-methoxyphenyl)piperazin-1-yl]-[3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]methanone

C22H21F3N4O3 — CID 54586802

IUPAC[4-(2-methoxyphenyl)piperazin-1-yl]-[3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)n[nH]2)CC1
InChIInChI=1S/C22H21F3N4O3/c1-31-20-5-3-2-4-19(20)28-10-12-29(13-11-28)21(30)18-14-17(26-27-18)15-6-8-16(9-7-15)32-22(23,24)25/h2-9,14H,10-13H2,1H3,(H,26,27)
InChIKeyXVJACFQXERAVKG-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.95
Rot. Bonds5

About [4-(2-methoxyphenyl)piperazin-1-yl]-[3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]methanone

[4-(2-methoxyphenyl)piperazin-1-yl]-[3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]methanone (PubChem CID 54586802) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-[3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperazin-1-yl]-[3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]methanone
PubChem CID54586802
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name[4-(2-methoxyphenyl)piperazin-1-yl]-[3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)n[nH]2)CC1
InChIInChI=1S/C22H21F3N4O3/c1-31-20-5-3-2-4-19(20)28-10-12-29(13-11-28)21(30)18-14-17(26-27-18)15-6-8-16(9-7-15)32-22(23,24)25/h2-9,14H,10-13H2,1H3,(H,26,27)
InChIKeyXVJACFQXERAVKG-UHFFFAOYSA-N
XLogP3.95
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]methanone (CID 54586802) is [4-(2-methoxyphenyl)piperazin-1-yl]-[3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-[3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-[3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)n[nH]2)CC1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-[3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]methanone?
The InChIKey is XVJACFQXERAVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-31-20-5-3-2-4-19(20)28-10-12-29(13-11-28)21(30)18-14-17(26-27-18)15-6-8-16(9-7-15)32-22(23,24)25/h2-9,14H,10-13H2,1H3,(H,26,27).
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-[3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-[3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]methanone has a molecular weight of 446.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-[3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 54586802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).