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

C16H16ClF3N4O — CID 118526843

IUPAC[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESO=C(N1CCN(Cc2cccc(Cl)c2)CC1)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C16H16ClF3N4O/c17-14-3-1-2-12(8-14)10-22-4-6-23(7-5-22)15(25)24-11-13(9-21-24)16(18,19)20/h1-3,8-9,11H,4-7,10H2
InChIKeyUEYCXXMQEYSNCQ-UHFFFAOYSA-N
MW372.78 g/mol
LogP3.34
Rot. Bonds2

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

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone (PubChem CID 118526843) has the molecular formula C16H16ClF3N4O and a molecular weight of 372.78 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
PubChem CID118526843
Molecular FormulaC16H16ClF3N4O
Molecular Weight372.78 g/mol
Exact Mass372.10
IUPAC Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESO=C(N1CCN(Cc2cccc(Cl)c2)CC1)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C16H16ClF3N4O/c17-14-3-1-2-12(8-14)10-22-4-6-23(7-5-22)15(25)24-11-13(9-21-24)16(18,19)20/h1-3,8-9,11H,4-7,10H2
InChIKeyUEYCXXMQEYSNCQ-UHFFFAOYSA-N
XLogP3.34
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.78
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone (CID 118526843) is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone.
What is the SMILES notation for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The canonical SMILES for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone is O=C(N1CCN(Cc2cccc(Cl)c2)CC1)n1cc(C(F)(F)F)cn1.
What is the InChIKey of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The InChIKey is UEYCXXMQEYSNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O/c17-14-3-1-2-12(8-14)10-22-4-6-23(7-5-22)15(25)24-11-13(9-21-24)16(18,19)20/h1-3,8-9,11H,4-7,10H2.
What are the key properties of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone has a molecular weight of 372.78 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone is sourced from PubChem (CID 118526843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).