N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide

C20H13F6N7OS — CID 153226630

IUPACN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide
SMILESCC(c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2nnc(-c3cnccn3)s2)cn1
InChIInChI=1S/C20H13F6N7OS/c1-10(13-3-2-11(19(21,22)23)6-14(13)20(24,25)26)33-9-12(7-29-33)30-16(34)18-32-31-17(35-18)15-8-27-4-5-28-15/h2-10H,1H3,(H,30,34)
InChIKeyWOSRMIQXXBKGFN-UHFFFAOYSA-N
MW513.43 g/mol
LogP5.09
Rot. Bonds5

About N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide

N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 153226630) has the molecular formula C20H13F6N7OS and a molecular weight of 513.43 g/mol. Its IUPAC name is N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide
PubChem CID153226630
Molecular FormulaC20H13F6N7OS
Molecular Weight513.43 g/mol
Exact Mass513.08
IUPAC NameN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide
SMILESCC(c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2nnc(-c3cnccn3)s2)cn1
InChIInChI=1S/C20H13F6N7OS/c1-10(13-3-2-11(19(21,22)23)6-14(13)20(24,25)26)33-9-12(7-29-33)30-16(34)18-32-31-17(35-18)15-8-27-4-5-28-15/h2-10H,1H3,(H,30,34)
InChIKeyWOSRMIQXXBKGFN-UHFFFAOYSA-N
XLogP5.09
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide (CID 153226630) is N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide is CC(c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2nnc(-c3cnccn3)s2)cn1.
What is the InChIKey of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is WOSRMIQXXBKGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N7OS/c1-10(13-3-2-11(19(21,22)23)6-14(13)20(24,25)26)33-9-12(7-29-33)30-16(34)18-32-31-17(35-18)15-8-27-4-5-28-15/h2-10H,1H3,(H,30,34).
What are the key properties of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide?
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 513.43 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 153226630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).