(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C20H19F3N4OS — CID 42762136

IUPAC(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCn1nc(-c2cccs2)cc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H19F3N4OS/c1-25-17(13-16(24-25)18-6-3-11-29-18)19(28)27-9-7-26(8-10-27)15-5-2-4-14(12-15)20(21,22)23/h2-6,11-13H,7-10H2,1H3
InChIKeyCRMVRUVVMHTSPS-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.13
Rot. Bonds3

About (1-methyl-3-thiophen-2-ylpyrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 42762136) has the molecular formula C20H19F3N4OS and a molecular weight of 420.46 g/mol. Its IUPAC name is (1-methyl-3-thiophen-2-ylpyrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID42762136
Molecular FormulaC20H19F3N4OS
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCn1nc(-c2cccs2)cc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H19F3N4OS/c1-25-17(13-16(24-25)18-6-3-11-29-18)19(28)27-9-7-26(8-10-27)15-5-2-4-14(12-15)20(21,22)23/h2-6,11-13H,7-10H2,1H3
InChIKeyCRMVRUVVMHTSPS-UHFFFAOYSA-N
XLogP4.13
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-thiophen-2-ylpyrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (1-methyl-3-thiophen-2-ylpyrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 42762136) is (1-methyl-3-thiophen-2-ylpyrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-methyl-3-thiophen-2-ylpyrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (1-methyl-3-thiophen-2-ylpyrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is Cn1nc(-c2cccs2)cc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (1-methyl-3-thiophen-2-ylpyrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is CRMVRUVVMHTSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OS/c1-25-17(13-16(24-25)18-6-3-11-29-18)19(28)27-9-7-26(8-10-27)15-5-2-4-14(12-15)20(21,22)23/h2-6,11-13H,7-10H2,1H3.
What are the key properties of (1-methyl-3-thiophen-2-ylpyrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 420.46 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-thiophen-2-ylpyrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 42762136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).