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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Related Compounds

N-[4-(4-bromophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(2-fluorophenyl)acetamide
CID 2809416
2-[(2-{[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]amino}-2-oxoethyl)thio]acetic acid
CID 2809958
2-[(2-{[1-methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]amino}-2-oxoethyl)thio]acetic acid
CID 2740924
2-{[2-({1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}amino)-2-oxoethyl]thio}acetic acid
CID 2809957
2-({[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]amino}carbonyl)cyclobutanecarboxylic acid
CID 2809791
N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]acetamide
CID 2809601
N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropanamide
CID 2809608
N-[4-(4-bromophenyl)-3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-2-(2-fluorophenyl)acetamide
CID 58349751
(2E,4Z)-N-[4-(4-bromophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4,5-dimethoxyhepta-2,4,6-trienamide
CID 126574884
cis-(1R,2S)-2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid
CID 29992978
trans-(1R,2R)-2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid
CID 29992980
trans-(1S,2S)-2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid
CID 29992982

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).