2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid

C15H15BrF3N5O3S — CID 132554665

IUPAC2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCN(C(=O)c1n[nH]c(C(F)(F)F)c1Br)C1CCN(c2ncc(C(=O)O)s2)CC1
InChIInChI=1S/C15H15BrF3N5O3S/c1-23(12(25)10-9(16)11(22-21-10)15(17,18)19)7-2-4-24(5-3-7)14-20-6-8(28-14)13(26)27/h6-7H,2-5H2,1H3,(H,21,22)(H,26,27)
InChIKeyQMGGCFVWHQEZKC-UHFFFAOYSA-N
MW482.28 g/mol
LogP3.09
Rot. Bonds4

About 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 132554665) has the molecular formula C15H15BrF3N5O3S and a molecular weight of 482.28 g/mol. Its IUPAC name is 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID132554665
Molecular FormulaC15H15BrF3N5O3S
Molecular Weight482.28 g/mol
Exact Mass481.00
IUPAC Name2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCN(C(=O)c1n[nH]c(C(F)(F)F)c1Br)C1CCN(c2ncc(C(=O)O)s2)CC1
InChIInChI=1S/C15H15BrF3N5O3S/c1-23(12(25)10-9(16)11(22-21-10)15(17,18)19)7-2-4-24(5-3-7)14-20-6-8(28-14)13(26)27/h6-7H,2-5H2,1H3,(H,21,22)(H,26,27)
InChIKeyQMGGCFVWHQEZKC-UHFFFAOYSA-N
XLogP3.09
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.28
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 132554665) is 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid is CN(C(=O)c1n[nH]c(C(F)(F)F)c1Br)C1CCN(c2ncc(C(=O)O)s2)CC1.
What is the InChIKey of 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QMGGCFVWHQEZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3N5O3S/c1-23(12(25)10-9(16)11(22-21-10)15(17,18)19)7-2-4-24(5-3-7)14-20-6-8(28-14)13(26)27/h6-7H,2-5H2,1H3,(H,21,22)(H,26,27).
What are the key properties of 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 482.28 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-methylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 132554665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).