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

C15H10F6N6OS — CID 46189655

IUPACN-[3-amino-4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)c(N)c1
InChIInChI=1S/C15H10F6N6OS/c1-6-12(29-26-24-6)13(28)23-7-2-3-9(8(22)4-7)27-11(15(19,20)21)5-10(25-27)14(16,17)18/h2-5H,22H2,1H3,(H,23,28)
InChIKeyGSSOJXRSRJEHGK-UHFFFAOYSA-N
MW436.34 g/mol
LogP3.90
Rot. Bonds3

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

N-[3-amino-4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 46189655) has the molecular formula C15H10F6N6OS and a molecular weight of 436.34 g/mol. Its IUPAC name is N-[3-amino-4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-amino-4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID46189655
Molecular FormulaC15H10F6N6OS
Molecular Weight436.34 g/mol
Exact Mass436.05
IUPAC NameN-[3-amino-4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)c(N)c1
InChIInChI=1S/C15H10F6N6OS/c1-6-12(29-26-24-6)13(28)23-7-2-3-9(8(22)4-7)27-11(15(19,20)21)5-10(25-27)14(16,17)18/h2-5H,22H2,1H3,(H,23,28)
InChIKeyGSSOJXRSRJEHGK-UHFFFAOYSA-N
XLogP3.90
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[3-amino-4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide (CID 46189655) is N-[3-amino-4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[3-amino-4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[3-amino-4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)c(N)c1.
What is the InChIKey of N-[3-amino-4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is GSSOJXRSRJEHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N6OS/c1-6-12(29-26-24-6)13(28)23-7-2-3-9(8(22)4-7)27-11(15(19,20)21)5-10(25-27)14(16,17)18/h2-5H,22H2,1H3,(H,23,28).
What are the key properties of N-[3-amino-4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide?
N-[3-amino-4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 436.34 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 46189655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).