[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C19H16ClF3N6O — CID 24663755

IUPAC[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H16ClF3N6O/c20-13-3-1-4-14(11-13)29-16(19(21,22)23)15(12-26-29)17(30)27-7-9-28(10-8-27)18-24-5-2-6-25-18/h1-6,11-12H,7-10H2
InChIKeySZYHFSXMUHKEEX-UHFFFAOYSA-N
MW436.83 g/mol
LogP3.30
Rot. Bonds3

About [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 24663755) has the molecular formula C19H16ClF3N6O and a molecular weight of 436.83 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID24663755
Molecular FormulaC19H16ClF3N6O
Molecular Weight436.83 g/mol
Exact Mass436.10
IUPAC Name[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H16ClF3N6O/c20-13-3-1-4-14(11-13)29-16(19(21,22)23)15(12-26-29)17(30)27-7-9-28(10-8-27)18-24-5-2-6-25-18/h1-6,11-12H,7-10H2
InChIKeySZYHFSXMUHKEEX-UHFFFAOYSA-N
XLogP3.30
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55464918
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46410197
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 37281544
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 90350252
N-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 158162896
1-(3-chlorophenyl)-N,N-dimethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 42817677
1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33123277
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 21105026
[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 108749460
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 31853159
[4-(3-chlorophenyl)piperazin-1-yl]-(5-ethyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 55650522

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 24663755) is [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is SZYHFSXMUHKEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N6O/c20-13-3-1-4-14(11-13)29-16(19(21,22)23)15(12-26-29)17(30)27-7-9-28(10-8-27)18-24-5-2-6-25-18/h1-6,11-12H,7-10H2.
What are the key properties of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 436.83 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 24663755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).