ethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate

C14H17BrF3N3O3S — CID 19519721

IUPACethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C14H17BrF3N3O3S/c1-2-24-13(23)8(6-25)19-9(22)5-21-11(7-3-4-7)10(15)12(20-21)14(16,17)18/h7-8,25H,2-6H2,1H3,(H,19,22)/t8-/m0/s1
InChIKeyLGOKIPCWLAEWSZ-QMMMGPOBSA-N
MW444.27 g/mol
LogP2.52
Rot. Bonds7

About ethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate

ethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate (PubChem CID 19519721) has the molecular formula C14H17BrF3N3O3S and a molecular weight of 444.27 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate
PubChem CID19519721
Molecular FormulaC14H17BrF3N3O3S
Molecular Weight444.27 g/mol
Exact Mass443.01
IUPAC Nameethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C14H17BrF3N3O3S/c1-2-24-13(23)8(6-25)19-9(22)5-21-11(7-3-4-7)10(15)12(20-21)14(16,17)18/h7-8,25H,2-6H2,1H3,(H,19,22)/t8-/m0/s1
InChIKeyLGOKIPCWLAEWSZ-QMMMGPOBSA-N
XLogP2.52
TPSA73.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate
CID 19519851
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 35294404
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]acetamide
CID 19519711
propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19519693
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19519819
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
CID 19519700
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19519780
ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19556260
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 35294100
ethyl (2R)-2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate
CID 19268224
N-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19519869
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(difluoromethoxy)-2-methylphenyl]propanamide
CID 19556346

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate (CID 19519721) is ethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1.
What is the InChIKey of ethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate?
The InChIKey is LGOKIPCWLAEWSZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17BrF3N3O3S/c1-2-24-13(23)8(6-25)19-9(22)5-21-11(7-3-4-7)10(15)12(20-21)14(16,17)18/h7-8,25H,2-6H2,1H3,(H,19,22)/t8-/m0/s1.
What are the key properties of ethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate?
ethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate has a molecular weight of 444.27 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 19519721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).