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

C17H18ClF3N4O — CID 19279469

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCn1nc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1C(F)(F)F
InChIInChI=1S/C17H18ClF3N4O/c1-23-15(17(19,20)21)10-14(22-23)16(26)25-8-6-24(7-9-25)11-12-4-2-3-5-13(12)18/h2-5,10H,6-9,11H2,1H3
InChIKeyBQIMMNJQKZUGTL-UHFFFAOYSA-N
MW386.81 g/mol
LogP3.05
Rot. Bonds3

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

[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (PubChem CID 19279469) has the molecular formula C17H18ClF3N4O and a molecular weight of 386.81 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
PubChem CID19279469
Molecular FormulaC17H18ClF3N4O
Molecular Weight386.81 g/mol
Exact Mass386.11
IUPAC Name[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCn1nc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1C(F)(F)F
InChIInChI=1S/C17H18ClF3N4O/c1-23-15(17(19,20)21)10-14(22-23)16(26)25-8-6-24(7-9-25)11-12-4-2-3-5-13(12)18/h2-5,10H,6-9,11H2,1H3
InChIKeyBQIMMNJQKZUGTL-UHFFFAOYSA-N
XLogP3.05
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The IUPAC name of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (CID 19279469) is [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is Cn1nc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1C(F)(F)F.
What is the InChIKey of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is BQIMMNJQKZUGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O/c1-23-15(17(19,20)21)10-14(22-23)16(26)25-8-6-24(7-9-25)11-12-4-2-3-5-13(12)18/h2-5,10H,6-9,11H2,1H3.
What are the key properties of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone has a molecular weight of 386.81 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 19279469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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