1-(2-fluorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H16F4N4OS — CID 42947307

IUPAC1-(2-fluorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC1CCc2nc(NC(=O)c3cnn(-c4ccccc4F)c3C(F)(F)F)sc2C1
InChIInChI=1S/C19H16F4N4OS/c1-10-6-7-13-15(8-10)29-18(25-13)26-17(28)11-9-24-27(16(11)19(21,22)23)14-5-3-2-4-12(14)20/h2-5,9-10H,6-8H2,1H3,(H,25,26,28)
InChIKeyYRSNOQLVWQRFSK-UHFFFAOYSA-N
MW424.42 g/mol
LogP4.86
Rot. Bonds3

About 1-(2-fluorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(2-fluorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 42947307) has the molecular formula C19H16F4N4OS and a molecular weight of 424.42 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID42947307
Molecular FormulaC19H16F4N4OS
Molecular Weight424.42 g/mol
Exact Mass424.10
IUPAC Name1-(2-fluorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC1CCc2nc(NC(=O)c3cnn(-c4ccccc4F)c3C(F)(F)F)sc2C1
InChIInChI=1S/C19H16F4N4OS/c1-10-6-7-13-15(8-10)29-18(25-13)26-17(28)11-9-24-27(16(11)19(21,22)23)14-5-3-2-4-12(14)20/h2-5,9-10H,6-8H2,1H3,(H,25,26,28)
InChIKeyYRSNOQLVWQRFSK-UHFFFAOYSA-N
XLogP4.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 42947307) is 1-(2-fluorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CC1CCc2nc(NC(=O)c3cnn(-c4ccccc4F)c3C(F)(F)F)sc2C1.
What is the InChIKey of 1-(2-fluorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is YRSNOQLVWQRFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4OS/c1-10-6-7-13-15(8-10)29-18(25-13)26-17(28)11-9-24-27(16(11)19(21,22)23)14-5-3-2-4-12(14)20/h2-5,9-10H,6-8H2,1H3,(H,25,26,28).
What are the key properties of 1-(2-fluorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(2-fluorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 424.42 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 42947307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).