[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone

C18H21F3N4O — CID 19297129

IUPAC[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCc1ccc(CN2CCN(C(=O)c3cc(C(F)(F)F)n(C)n3)CC2)cc1
InChIInChI=1S/C18H21F3N4O/c1-13-3-5-14(6-4-13)12-24-7-9-25(10-8-24)17(26)15-11-16(18(19,20)21)23(2)22-15/h3-6,11H,7-10,12H2,1-2H3
InChIKeyWNOUFHAEEIRNOM-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.71
Rot. Bonds3

About [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone

[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (PubChem CID 19297129) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
PubChem CID19297129
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCc1ccc(CN2CCN(C(=O)c3cc(C(F)(F)F)n(C)n3)CC2)cc1
InChIInChI=1S/C18H21F3N4O/c1-13-3-5-14(6-4-13)12-24-7-9-25(10-8-24)17(26)15-11-16(18(19,20)21)23(2)22-15/h3-6,11H,7-10,12H2,1-2H3
InChIKeyWNOUFHAEEIRNOM-UHFFFAOYSA-N
XLogP2.71
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 19279474
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 19279469
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19297284
[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 166620287
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 25236881
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473137
1-methyl-N-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 47001916
ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate
CID 19279432
1-methyl-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 19498665
[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone
CID 138008909
[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19441599
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The IUPAC name of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (CID 19297129) is [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is Cc1ccc(CN2CCN(C(=O)c3cc(C(F)(F)F)n(C)n3)CC2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is WNOUFHAEEIRNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-13-3-5-14(6-4-13)12-24-7-9-25(10-8-24)17(26)15-11-16(18(19,20)21)23(2)22-15/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone has a molecular weight of 366.39 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 19297129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).