1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C15H16ClF3N4OS — CID 39911518

IUPAC1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C15H16ClF3N4OS/c16-13-2-1-11(25-13)9-21-5-7-22(8-6-21)14(24)10-23-4-3-12(20-23)15(17,18)19/h1-4H,5-10H2
InChIKeyKXGYGXRLRXZMKC-UHFFFAOYSA-N
MW392.83 g/mol
LogP2.96
Rot. Bonds4

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

1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 39911518) has the molecular formula C15H16ClF3N4OS and a molecular weight of 392.83 g/mol. Its IUPAC name is 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID39911518
Molecular FormulaC15H16ClF3N4OS
Molecular Weight392.83 g/mol
Exact Mass392.07
IUPAC Name1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C15H16ClF3N4OS/c16-13-2-1-11(25-13)9-21-5-7-22(8-6-21)14(24)10-23-4-3-12(20-23)15(17,18)19/h1-4H,5-10H2
InChIKeyKXGYGXRLRXZMKC-UHFFFAOYSA-N
XLogP2.96
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.83
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 39911518) is 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is O=C(Cn1ccc(C(F)(F)F)n1)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is KXGYGXRLRXZMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N4OS/c16-13-2-1-11(25-13)9-21-5-7-22(8-6-21)14(24)10-23-4-3-12(20-23)15(17,18)19/h1-4H,5-10H2.
What are the key properties of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 392.83 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 39911518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).