ethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate

C11H16BrN3O3S — CID 19480403

IUPACethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1c(Br)c(C)nn1C
InChIInChI=1S/C11H16BrN3O3S/c1-4-18-11(17)7(5-19)13-10(16)9-8(12)6(2)14-15(9)3/h7,19H,4-5H2,1-3H3,(H,13,16)/t7-/m0/s1
InChIKeyWLTSEGQXBRQLLS-ZETCQYMHSA-N
MW350.24 g/mol
LogP1.08
Rot. Bonds5

About ethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate

ethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate (PubChem CID 19480403) has the molecular formula C11H16BrN3O3S and a molecular weight of 350.24 g/mol. Its IUPAC name is ethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
PubChem CID19480403
Molecular FormulaC11H16BrN3O3S
Molecular Weight350.24 g/mol
Exact Mass349.01
IUPAC Nameethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1c(Br)c(C)nn1C
InChIInChI=1S/C11H16BrN3O3S/c1-4-18-11(17)7(5-19)13-10(16)9-8(12)6(2)14-15(9)3/h7,19H,4-5H2,1-3H3,(H,13,16)/t7-/m0/s1
InChIKeyWLTSEGQXBRQLLS-ZETCQYMHSA-N
XLogP1.08
TPSA73.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 51.08
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 (2R)-2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-sulfanylpropanoate
CID 19268224
ethyl (2R)-2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
CID 19475846
ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
CID 19473969
4-bromo-N-[1-[di(propan-2-yl)amino]propan-2-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 4771153
4-bromo-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480388
ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate
CID 58451974
ethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate
CID 19263325
ethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate
CID 1295836
ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate
CID 145330835
ethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate
CID 58451999
ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate
CID 54495690
ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99
CID 23650814

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate (CID 19480403) is ethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)c1c(Br)c(C)nn1C.
What is the InChIKey of ethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate?
The InChIKey is WLTSEGQXBRQLLS-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H16BrN3O3S/c1-4-18-11(17)7(5-19)13-10(16)9-8(12)6(2)14-15(9)3/h7,19H,4-5H2,1-3H3,(H,13,16)/t7-/m0/s1.
What are the key properties of ethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate?
ethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate has a molecular weight of 350.24 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate is sourced from PubChem (CID 19480403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).