N-[3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide

C20H17F3N4OS — CID 25252977

IUPACN-[3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1-c1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C20H17F3N4OS/c1-10(28)24-19-25-14-9-8-12-16(11-6-7-11)26-27(17(12)18(14)29-19)15-5-3-2-4-13(15)20(21,22)23/h2-5,11H,6-9H2,1H3,(H,24,25,28)
InChIKeyJYUNIGWQWROYNM-UHFFFAOYSA-N
MW418.44 g/mol
LogP4.95
Rot. Bonds3

About N-[3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide

N-[3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 25252977) has the molecular formula C20H17F3N4OS and a molecular weight of 418.44 g/mol. Its IUPAC name is N-[3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID25252977
Molecular FormulaC20H17F3N4OS
Molecular Weight418.44 g/mol
Exact Mass418.11
IUPAC NameN-[3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1-c1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C20H17F3N4OS/c1-10(28)24-19-25-14-9-8-12-16(11-6-7-11)26-27(17(12)18(14)29-19)15-5-3-2-4-13(15)20(21,22)23/h2-5,11H,6-9H2,1H3,(H,24,25,28)
InChIKeyJYUNIGWQWROYNM-UHFFFAOYSA-N
XLogP4.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide (CID 25252977) is N-[3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1-c1ccccc1C(F)(F)F)CC2.
What is the InChIKey of N-[3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is JYUNIGWQWROYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4OS/c1-10(28)24-19-25-14-9-8-12-16(11-6-7-11)26-27(17(12)18(14)29-19)15-5-3-2-4-13(15)20(21,22)23/h2-5,11H,6-9H2,1H3,(H,24,25,28).
What are the key properties of N-[3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide?
N-[3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 418.44 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 25252977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).