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

C16H8BrF6N3OS — CID 10116899

IUPACN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-bromothiophene-2-carboxamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1sccc1Br
InChIInChI=1S/C16H8BrF6N3OS/c17-10-5-6-28-13(10)14(27)24-8-1-3-9(4-2-8)26-12(16(21,22)23)7-11(25-26)15(18,19)20/h1-7H,(H,24,27)
InChIKeyGQMQVZZMJQUVJG-UHFFFAOYSA-N
MW484.22 g/mol
LogP5.99
Rot. Bonds3

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

N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-bromothiophene-2-carboxamide (PubChem CID 10116899) has the molecular formula C16H8BrF6N3OS and a molecular weight of 484.22 g/mol. Its IUPAC name is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-bromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-bromothiophene-2-carboxamide
PubChem CID10116899
Molecular FormulaC16H8BrF6N3OS
Molecular Weight484.22 g/mol
Exact Mass482.95
IUPAC NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-bromothiophene-2-carboxamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1sccc1Br
InChIInChI=1S/C16H8BrF6N3OS/c17-10-5-6-28-13(10)14(27)24-8-1-3-9(4-2-8)26-12(16(21,22)23)7-11(25-26)15(18,19)20/h1-7H,(H,24,27)
InChIKeyGQMQVZZMJQUVJG-UHFFFAOYSA-N
XLogP5.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.22
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-bromothiophene-2-carboxamide?
The IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-bromothiophene-2-carboxamide (CID 10116899) is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-bromothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-bromothiophene-2-carboxamide?
The canonical SMILES for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-bromothiophene-2-carboxamide is O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1sccc1Br.
What is the InChIKey of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-bromothiophene-2-carboxamide?
The InChIKey is GQMQVZZMJQUVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrF6N3OS/c17-10-5-6-28-13(10)14(27)24-8-1-3-9(4-2-8)26-12(16(21,22)23)7-11(25-26)15(18,19)20/h1-7H,(H,24,27).
What are the key properties of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-bromothiophene-2-carboxamide?
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-bromothiophene-2-carboxamide has a molecular weight of 484.22 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-bromothiophene-2-carboxamide is sourced from PubChem (CID 10116899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).