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

C20H18ClF3N4OS — CID 32766951

IUPAC[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C20H18ClF3N4OS/c21-14-3-1-4-15(11-14)28-18(20(22,23)24)17(12-25-28)19(29)27-8-6-26(7-9-27)13-16-5-2-10-30-16/h1-5,10-12H,6-9,13H2
InChIKeyVJOYCPYYOYCAIE-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.56
Rot. Bonds4

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

[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 32766951) has the molecular formula C20H18ClF3N4OS and a molecular weight of 454.91 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID32766951
Molecular FormulaC20H18ClF3N4OS
Molecular Weight454.91 g/mol
Exact Mass454.08
IUPAC Name[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C20H18ClF3N4OS/c21-14-3-1-4-15(11-14)28-18(20(22,23)24)17(12-25-28)19(29)27-8-6-26(7-9-27)13-16-5-2-10-30-16/h1-5,10-12H,6-9,13H2
InChIKeyVJOYCPYYOYCAIE-UHFFFAOYSA-N
XLogP4.56
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone (CID 32766951) is [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone is O=C(c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is VJOYCPYYOYCAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4OS/c21-14-3-1-4-15(11-14)28-18(20(22,23)24)17(12-25-28)19(29)27-8-6-26(7-9-27)13-16-5-2-10-30-16/h1-5,10-12H,6-9,13H2.
What are the key properties of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 454.91 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 32766951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).