2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide

C12H12BrF2N5OS — CID 4770501

IUPAC2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1c(Br)c(C(F)F)nn1CC(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C12H12BrF2N5OS/c1-5-8(13)9(10(14)15)19-20(5)4-7(21)16-12-18-17-11(22-12)6-2-3-6/h6,10H,2-4H2,1H3,(H,16,18,21)
InChIKeyDWWIIGPXHSFLIE-UHFFFAOYSA-N
MW392.23 g/mol
LogP3.26
Rot. Bonds5

About 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide

2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 4770501) has the molecular formula C12H12BrF2N5OS and a molecular weight of 392.23 g/mol. Its IUPAC name is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID4770501
Molecular FormulaC12H12BrF2N5OS
Molecular Weight392.23 g/mol
Exact Mass390.99
IUPAC Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1c(Br)c(C(F)F)nn1CC(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C12H12BrF2N5OS/c1-5-8(13)9(10(14)15)19-20(5)4-7(21)16-12-18-17-11(22-12)6-2-3-6/h6,10H,2-4H2,1H3,(H,16,18,21)
InChIKeyDWWIIGPXHSFLIE-UHFFFAOYSA-N
XLogP3.26
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide (CID 4770501) is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1c(Br)c(C(F)F)nn1CC(=O)Nc1nnc(C2CC2)s1.
What is the InChIKey of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is DWWIIGPXHSFLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N5OS/c1-5-8(13)9(10(14)15)19-20(5)4-7(21)16-12-18-17-11(22-12)6-2-3-6/h6,10H,2-4H2,1H3,(H,16,18,21).
What are the key properties of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 392.23 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 4770501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).