[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone

C20H22ClF3N4O2 — CID 55464918

IUPAC[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C20H22ClF3N4O2/c21-14-3-1-4-15(11-14)28-18(20(22,23)24)17(12-25-28)19(29)27-8-6-26(7-9-27)13-16-5-2-10-30-16/h1,3-4,11-12,16H,2,5-10,13H2
InChIKeyCZPQWKHGYKVTEV-UHFFFAOYSA-N
MW442.87 g/mol
LogP3.48
Rot. Bonds4

About [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone

[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 55464918) has the molecular formula C20H22ClF3N4O2 and a molecular weight of 442.87 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID55464918
Molecular FormulaC20H22ClF3N4O2
Molecular Weight442.87 g/mol
Exact Mass442.14
IUPAC Name[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C20H22ClF3N4O2/c21-14-3-1-4-15(11-14)28-18(20(22,23)24)17(12-25-28)19(29)27-8-6-26(7-9-27)13-16-5-2-10-30-16/h1,3-4,11-12,16H,2,5-10,13H2
InChIKeyCZPQWKHGYKVTEV-UHFFFAOYSA-N
XLogP3.48
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78828140
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 24663755
(5-ethyl-1-phenylpyrazol-4-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55583502
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46410197
(6-chloro-2-pyridinyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 62232904
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 90350252
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 21105026
1-(3-chlorophenyl)-N-[(3R)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51967073
3-(3-chlorophenoxy)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 55678709
[4-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55879028
N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 139000544
1-(3-chlorophenyl)-N,N-dimethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 42817677

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone (CID 55464918) is [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone is O=C(c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)N1CCN(CC2CCCO2)CC1.
What is the InChIKey of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is CZPQWKHGYKVTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O2/c21-14-3-1-4-15(11-14)28-18(20(22,23)24)17(12-25-28)19(29)27-8-6-26(7-9-27)13-16-5-2-10-30-16/h1,3-4,11-12,16H,2,5-10,13H2.
What are the key properties of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 442.87 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55464918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).