(4-methyl-3-pyrazol-1-ylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

C18H17F3N6OS — CID 46971610

IUPAC(4-methyl-3-pyrazol-1-ylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)cc1-n1cccn1
InChIInChI=1S/C18H17F3N6OS/c1-12-3-4-13(11-14(12)27-6-2-5-22-27)15(28)25-7-9-26(10-8-25)17-24-23-16(29-17)18(19,20)21/h2-6,11H,7-10H2,1H3
InChIKeyGYVPQUGCIAEESF-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.01
Rot. Bonds3

About (4-methyl-3-pyrazol-1-ylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

(4-methyl-3-pyrazol-1-ylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 46971610) has the molecular formula C18H17F3N6OS and a molecular weight of 422.44 g/mol. Its IUPAC name is (4-methyl-3-pyrazol-1-ylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methyl-3-pyrazol-1-ylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
PubChem CID46971610
Molecular FormulaC18H17F3N6OS
Molecular Weight422.44 g/mol
Exact Mass422.11
IUPAC Name(4-methyl-3-pyrazol-1-ylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)cc1-n1cccn1
InChIInChI=1S/C18H17F3N6OS/c1-12-3-4-13(11-14(12)27-6-2-5-22-27)15(28)25-7-9-26(10-8-25)17-24-23-16(29-17)18(19,20)21/h2-6,11H,7-10H2,1H3
InChIKeyGYVPQUGCIAEESF-UHFFFAOYSA-N
XLogP3.01
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-pyrazol-1-ylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-methyl-3-pyrazol-1-ylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (CID 46971610) is (4-methyl-3-pyrazol-1-ylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-methyl-3-pyrazol-1-ylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-methyl-3-pyrazol-1-ylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)cc1-n1cccn1.
What is the InChIKey of (4-methyl-3-pyrazol-1-ylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The InChIKey is GYVPQUGCIAEESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6OS/c1-12-3-4-13(11-14(12)27-6-2-5-22-27)15(28)25-7-9-26(10-8-25)17-24-23-16(29-17)18(19,20)21/h2-6,11H,7-10H2,1H3.
What are the key properties of (4-methyl-3-pyrazol-1-ylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
(4-methyl-3-pyrazol-1-ylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 422.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-pyrazol-1-ylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46971610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).