5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazole-3-carboxamide

C24H16F3N5O3S2 — CID 138748017

IUPAC5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazole-3-carboxamide
SMILESCc1cccc(-n2nc(C(=O)Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H16F3N5O3S2/c1-14-3-2-4-22(29-14)32-20(15-5-10-18-21(11-15)36-13-28-18)12-19(31-32)23(33)30-16-6-8-17(9-7-16)37(34,35)24(25,26)27/h2-13H,1H3,(H,30,33)
InChIKeyMHPUHZGMZGFXOG-UHFFFAOYSA-N
MW543.55 g/mol
LogP5.40
Rot. Bonds5

About 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazole-3-carboxamide

5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazole-3-carboxamide (PubChem CID 138748017) has the molecular formula C24H16F3N5O3S2 and a molecular weight of 543.55 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazole-3-carboxamide
PubChem CID138748017
Molecular FormulaC24H16F3N5O3S2
Molecular Weight543.55 g/mol
Exact Mass543.06
IUPAC Name5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazole-3-carboxamide
SMILESCc1cccc(-n2nc(C(=O)Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H16F3N5O3S2/c1-14-3-2-4-22(29-14)32-20(15-5-10-18-21(11-15)36-13-28-18)12-19(31-32)23(33)30-16-6-8-17(9-7-16)37(34,35)24(25,26)27/h2-13H,1H3,(H,30,33)
InChIKeyMHPUHZGMZGFXOG-UHFFFAOYSA-N
XLogP5.40
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazole-3-carboxamide (CID 138748017) is 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazole-3-carboxamide is Cc1cccc(-n2nc(C(=O)Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)cc2-c2ccc3ncsc3c2)n1.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is MHPUHZGMZGFXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O3S2/c1-14-3-2-4-22(29-14)32-20(15-5-10-18-21(11-15)36-13-28-18)12-19(31-32)23(33)30-16-6-8-17(9-7-16)37(34,35)24(25,26)27/h2-13H,1H3,(H,30,33).
What are the key properties of 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazole-3-carboxamide?
5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 138748017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).