3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide

C13H12BrF3N4OS — CID 4770186

IUPAC3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1nccs1
InChIInChI=1S/C13H12BrF3N4OS/c14-9-10(7-1-2-7)21(20-11(9)13(15,16)17)5-3-8(22)19-12-18-4-6-23-12/h4,6-7H,1-3,5H2,(H,18,19,22)
InChIKeyYWVIZWVSFCOCSK-UHFFFAOYSA-N
MW409.23 g/mol
LogP4.03
Rot. Bonds5

About 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide

3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 4770186) has the molecular formula C13H12BrF3N4OS and a molecular weight of 409.23 g/mol. Its IUPAC name is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID4770186
Molecular FormulaC13H12BrF3N4OS
Molecular Weight409.23 g/mol
Exact Mass407.99
IUPAC Name3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1nccs1
InChIInChI=1S/C13H12BrF3N4OS/c14-9-10(7-1-2-7)21(20-11(9)13(15,16)17)5-3-8(22)19-12-18-4-6-23-12/h4,6-7H,1-3,5H2,(H,18,19,22)
InChIKeyYWVIZWVSFCOCSK-UHFFFAOYSA-N
XLogP4.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 4770186) is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide is O=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1nccs1.
What is the InChIKey of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is YWVIZWVSFCOCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N4OS/c14-9-10(7-1-2-7)21(20-11(9)13(15,16)17)5-3-8(22)19-12-18-4-6-23-12/h4,6-7H,1-3,5H2,(H,18,19,22).
What are the key properties of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 409.23 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 4770186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).