N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-(1-fluoroethyl)-1-methylpyrazole-5-carboxamide

C12H14BrFN4OS — CID 169262965

IUPACN-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-(1-fluoroethyl)-1-methylpyrazole-5-carboxamide
SMILESCC(F)c1cc(C(=O)NC(C)c2cnc(Br)s2)n(C)n1
InChIInChI=1S/C12H14BrFN4OS/c1-6(14)8-4-9(18(3)17-8)11(19)16-7(2)10-5-15-12(13)20-10/h4-7H,1-3H3,(H,16,19)
InChIKeyZAHGZOFGIMAMJM-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.16
Rot. Bonds4

About N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-(1-fluoroethyl)-1-methylpyrazole-5-carboxamide

N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-(1-fluoroethyl)-1-methylpyrazole-5-carboxamide (PubChem CID 169262965) has the molecular formula C12H14BrFN4OS and a molecular weight of 361.24 g/mol. Its IUPAC name is N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-(1-fluoroethyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-(1-fluoroethyl)-1-methylpyrazole-5-carboxamide
PubChem CID169262965
Molecular FormulaC12H14BrFN4OS
Molecular Weight361.24 g/mol
Exact Mass360.01
IUPAC NameN-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-(1-fluoroethyl)-1-methylpyrazole-5-carboxamide
SMILESCC(F)c1cc(C(=O)NC(C)c2cnc(Br)s2)n(C)n1
InChIInChI=1S/C12H14BrFN4OS/c1-6(14)8-4-9(18(3)17-8)11(19)16-7(2)10-5-15-12(13)20-10/h4-7H,1-3H3,(H,16,19)
InChIKeyZAHGZOFGIMAMJM-UHFFFAOYSA-N
XLogP3.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-(1-fluoroethyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-(1-fluoroethyl)-1-methylpyrazole-5-carboxamide (CID 169262965) is N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-(1-fluoroethyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-(1-fluoroethyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-(1-fluoroethyl)-1-methylpyrazole-5-carboxamide is CC(F)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-(1-fluoroethyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is ZAHGZOFGIMAMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4OS/c1-6(14)8-4-9(18(3)17-8)11(19)16-7(2)10-5-15-12(13)20-10/h4-7H,1-3H3,(H,16,19).
What are the key properties of N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-(1-fluoroethyl)-1-methylpyrazole-5-carboxamide?
N-[1-(2-bromo-1,3-thiazol-5-yl)ethyl]-3-(1-fluoroethyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 361.24 g/mol, XLogP of 3.16, 4 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-(1-fluoroethyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 169262965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).