N-[4-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide

C14H9BrF3N5OS — CID 44588936

IUPACN-[4-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2Br)cc1
InChIInChI=1S/C14H9BrF3N5OS/c1-7-12(25-22-20-7)13(24)19-8-2-4-9(5-3-8)23-11(15)6-10(21-23)14(16,17)18/h2-6H,1H3,(H,19,24)
InChIKeyIAENIESYKGMJLP-UHFFFAOYSA-N
MW432.23 g/mol
LogP4.07
Rot. Bonds3

About N-[4-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide

N-[4-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 44588936) has the molecular formula C14H9BrF3N5OS and a molecular weight of 432.23 g/mol. Its IUPAC name is N-[4-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID44588936
Molecular FormulaC14H9BrF3N5OS
Molecular Weight432.23 g/mol
Exact Mass430.97
IUPAC NameN-[4-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2Br)cc1
InChIInChI=1S/C14H9BrF3N5OS/c1-7-12(25-22-20-7)13(24)19-8-2-4-9(5-3-8)23-11(15)6-10(21-23)14(16,17)18/h2-6H,1H3,(H,19,24)
InChIKeyIAENIESYKGMJLP-UHFFFAOYSA-N
XLogP4.07
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[4-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide (CID 44588936) is N-[4-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[4-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2Br)cc1.
What is the InChIKey of N-[4-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is IAENIESYKGMJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3N5OS/c1-7-12(25-22-20-7)13(24)19-8-2-4-9(5-3-8)23-11(15)6-10(21-23)14(16,17)18/h2-6H,1H3,(H,19,24).
What are the key properties of N-[4-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide?
N-[4-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 432.23 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 44588936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).