2-[2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid

C15H13BrF3N3O3S — CID 2809955

IUPAC2-[2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)CSCC(=O)O
InChIInChI=1S/C15H13BrF3N3O3S/c1-22-14(20-10(23)6-26-7-11(24)25)12(13(21-22)15(17,18)19)8-2-4-9(16)5-3-8/h2-5H,6-7H2,1H3,(H,20,23)(H,24,25)
InChIKeyOSTIZFGRVNDWPO-UHFFFAOYSA-N
MW452.25 g/mol
LogP3.62
Rot. Bonds6

About 2-[2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2809955) has the molecular formula C15H13BrF3N3O3S and a molecular weight of 452.25 g/mol. Its IUPAC name is 2-[2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID2809955
Molecular FormulaC15H13BrF3N3O3S
Molecular Weight452.25 g/mol
Exact Mass450.98
IUPAC Name2-[2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)CSCC(=O)O
InChIInChI=1S/C15H13BrF3N3O3S/c1-22-14(20-10(23)6-26-7-11(24)25)12(13(21-22)15(17,18)19)8-2-4-9(16)5-3-8/h2-5H,6-7H2,1H3,(H,20,23)(H,24,25)
InChIKeyOSTIZFGRVNDWPO-UHFFFAOYSA-N
XLogP3.62
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.25
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid (CID 2809955) is 2-[2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid is Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is OSTIZFGRVNDWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N3O3S/c1-22-14(20-10(23)6-26-7-11(24)25)12(13(21-22)15(17,18)19)8-2-4-9(16)5-3-8/h2-5H,6-7H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 2-[2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 452.25 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2809955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).