N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-[(4E)-3-fluoro-2-methylhexa-1,4-dien-3-yl]-1-methylpyrazole-5-carboxamide

C17H20BrFN4OS — CID 169262933

IUPACN-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-[(4E)-3-fluoro-2-methylhexa-1,4-dien-3-yl]-1-methylpyrazole-5-carboxamide
SMILESC=C(C)C(F)(/C=C/C)c1cc(C(=O)NC(C)c2cnc(Br)s2)n(C)n1
InChIInChI=1S/C17H20BrFN4OS/c1-6-7-17(19,10(2)3)14-8-12(23(5)22-14)15(24)21-11(4)13-9-20-16(18)25-13/h6-9,11H,2H2,1,3-5H3,(H,21,24)/b7-6+
InChIKeyIWJAIGMOHYPANG-VOTSOKGWSA-N
MW427.34 g/mol
LogP4.45
Rot. Bonds6

About N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-[(4E)-3-fluoro-2-methylhexa-1,4-dien-3-yl]-1-methylpyrazole-5-carboxamide

N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-[(4E)-3-fluoro-2-methylhexa-1,4-dien-3-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 169262933) has the molecular formula C17H20BrFN4OS and a molecular weight of 427.34 g/mol. Its IUPAC name is N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-[(4E)-3-fluoro-2-methylhexa-1,4-dien-3-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-[(4E)-3-fluoro-2-methylhexa-1,4-dien-3-yl]-1-methylpyrazole-5-carboxamide
PubChem CID169262933
Molecular FormulaC17H20BrFN4OS
Molecular Weight427.34 g/mol
Exact Mass426.05
IUPAC NameN-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-[(4E)-3-fluoro-2-methylhexa-1,4-dien-3-yl]-1-methylpyrazole-5-carboxamide
SMILESC=C(C)C(F)(/C=C/C)c1cc(C(=O)NC(C)c2cnc(Br)s2)n(C)n1
InChIInChI=1S/C17H20BrFN4OS/c1-6-7-17(19,10(2)3)14-8-12(23(5)22-14)15(24)21-11(4)13-9-20-16(18)25-13/h6-9,11H,2H2,1,3-5H3,(H,21,24)/b7-6+
InChIKeyIWJAIGMOHYPANG-VOTSOKGWSA-N
XLogP4.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-[(4E)-3-fluoro-2-methylhexa-1,4-dien-3-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-[(4E)-3-fluoro-2-methylhexa-1,4-dien-3-yl]-1-methylpyrazole-5-carboxamide (CID 169262933) is N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-[(4E)-3-fluoro-2-methylhexa-1,4-dien-3-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-[(4E)-3-fluoro-2-methylhexa-1,4-dien-3-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-[(4E)-3-fluoro-2-methylhexa-1,4-dien-3-yl]-1-methylpyrazole-5-carboxamide is C=C(C)C(F)(/C=C/C)c1cc(C(=O)NC(C)c2cnc(Br)s2)n(C)n1.
What is the InChIKey of N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-[(4E)-3-fluoro-2-methylhexa-1,4-dien-3-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is IWJAIGMOHYPANG-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H20BrFN4OS/c1-6-7-17(19,10(2)3)14-8-12(23(5)22-14)15(24)21-11(4)13-9-20-16(18)25-13/h6-9,11H,2H2,1,3-5H3,(H,21,24)/b7-6+.
What are the key properties of N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-[(4E)-3-fluoro-2-methylhexa-1,4-dien-3-yl]-1-methylpyrazole-5-carboxamide?
N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-[(4E)-3-fluoro-2-methylhexa-1,4-dien-3-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 427.34 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-[(4E)-3-fluoro-2-methylhexa-1,4-dien-3-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 169262933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).