(4-benzylpiperazin-1-yl)-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone

C21H19ClF3N5O — CID 21105183

IUPAC(4-benzylpiperazin-1-yl)-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2cccc(Cl)n2)c1C(F)(F)F)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H19ClF3N5O/c22-17-7-4-8-18(27-17)30-19(21(23,24)25)16(13-26-30)20(31)29-11-9-28(10-12-29)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2
InChIKeyBAUFAVFVOZLUBR-UHFFFAOYSA-N
MW449.86 g/mol
LogP3.90
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone

(4-benzylpiperazin-1-yl)-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 21105183) has the molecular formula C21H19ClF3N5O and a molecular weight of 449.86 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID21105183
Molecular FormulaC21H19ClF3N5O
Molecular Weight449.86 g/mol
Exact Mass449.12
IUPAC Name(4-benzylpiperazin-1-yl)-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2cccc(Cl)n2)c1C(F)(F)F)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H19ClF3N5O/c22-17-7-4-8-18(27-17)30-19(21(23,24)25)16(13-26-30)20(31)29-11-9-28(10-12-29)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2
InChIKeyBAUFAVFVOZLUBR-UHFFFAOYSA-N
XLogP3.90
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 21105184
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46410197
(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
3-[4-(4-benzylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one
CID 24650028
(1-benzyl-5-ethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 78874147
(4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 30773012
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
1-[6-(2,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68872265
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 34405473
[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 31533813
[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-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone (CID 21105183) is (4-benzylpiperazin-1-yl)-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone is O=C(c1cnn(-c2cccc(Cl)n2)c1C(F)(F)F)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is BAUFAVFVOZLUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O/c22-17-7-4-8-18(27-17)30-19(21(23,24)25)16(13-26-30)20(31)29-11-9-28(10-12-29)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 449.86 g/mol, XLogP of 3.90, 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-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 21105183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).