2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

C14H19F3N6S — CID 118789885

IUPAC2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCc1cc(C)n(CCN2CCN(c3nnc(C(F)(F)F)s3)CC2)n1
InChIInChI=1S/C14H19F3N6S/c1-10-9-11(2)23(20-10)8-5-21-3-6-22(7-4-21)13-19-18-12(24-13)14(15,16)17/h9H,3-8H2,1-2H3
InChIKeyWRCCVNJFBAPRLO-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.19
Rot. Bonds4

About 2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 118789885) has the molecular formula C14H19F3N6S and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID118789885
Molecular FormulaC14H19F3N6S
Molecular Weight360.41 g/mol
Exact Mass360.13
IUPAC Name2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCc1cc(C)n(CCN2CCN(c3nnc(C(F)(F)F)s3)CC2)n1
InChIInChI=1S/C14H19F3N6S/c1-10-9-11(2)23(20-10)8-5-21-3-6-22(7-4-21)13-19-18-12(24-13)14(15,16)17/h9H,3-8H2,1-2H3
InChIKeyWRCCVNJFBAPRLO-UHFFFAOYSA-N
XLogP2.19
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 118789885) is 2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is Cc1cc(C)n(CCN2CCN(c3nnc(C(F)(F)F)s3)CC2)n1.
What is the InChIKey of 2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is WRCCVNJFBAPRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6S/c1-10-9-11(2)23(20-10)8-5-21-3-6-22(7-4-21)13-19-18-12(24-13)14(15,16)17/h9H,3-8H2,1-2H3.
What are the key properties of 2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 360.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 118789885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).