(4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone

C21H20F3N5O — CID 21105184

IUPAC(4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccccn2)c1C(F)(F)F)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)19-17(14-26-29(19)18-8-4-5-9-25-18)20(30)28-12-10-27(11-13-28)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2
InChIKeyXLTREXBPNOCGDT-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.24
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone

(4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 21105184) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID21105184
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name(4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccccn2)c1C(F)(F)F)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)19-17(14-26-29(19)18-8-4-5-9-25-18)20(30)28-12-10-27(11-13-28)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2
InChIKeyXLTREXBPNOCGDT-UHFFFAOYSA-N
XLogP3.24
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzylpiperazin-1-yl)-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 21105183
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 46427084
[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 46445625
2-methyl-1-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]propan-1-one
CID 137413391
(4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 30773012
(1-benzyl-5-ethylpyrazol-4-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 78874273
[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone
CID 78844795
(4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30767567
(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 46422149
[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 31533813
3-[4-(4-benzylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one
CID 24650028
[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 31532998

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone (CID 21105184) is (4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone is O=C(c1cnn(-c2ccccn2)c1C(F)(F)F)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is XLTREXBPNOCGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c22-21(23,24)19-17(14-26-29(19)18-8-4-5-9-25-18)20(30)28-12-10-27(11-13-28)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 415.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 21105184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).