ethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate

C11H16ClN3O3S — CID 19520618

IUPACethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)Cn1ncc(Cl)c1C
InChIInChI=1S/C11H16ClN3O3S/c1-3-18-11(17)9(6-19)14-10(16)5-15-7(2)8(12)4-13-15/h4,9,19H,3,5-6H2,1-2H3,(H,14,16)/t9-/m0/s1
InChIKeyDZGKFVCMEVDQNL-VIFPVBQESA-N
MW305.79 g/mol
LogP0.82
Rot. Bonds6

About ethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate

ethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate (PubChem CID 19520618) has the molecular formula C11H16ClN3O3S and a molecular weight of 305.79 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
PubChem CID19520618
Molecular FormulaC11H16ClN3O3S
Molecular Weight305.79 g/mol
Exact Mass305.06
IUPAC Nameethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)Cn1ncc(Cl)c1C
InChIInChI=1S/C11H16ClN3O3S/c1-3-18-11(17)9(6-19)14-10(16)5-15-7(2)8(12)4-13-15/h4,9,19H,3,5-6H2,1-2H3,(H,14,16)/t9-/m0/s1
InChIKeyDZGKFVCMEVDQNL-VIFPVBQESA-N
XLogP0.82
TPSA73.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate (CID 19520618) is ethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)Cn1ncc(Cl)c1C.
What is the InChIKey of ethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate?
The InChIKey is DZGKFVCMEVDQNL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16ClN3O3S/c1-3-18-11(17)9(6-19)14-10(16)5-15-7(2)8(12)4-13-15/h4,9,19H,3,5-6H2,1-2H3,(H,14,16)/t9-/m0/s1.
What are the key properties of ethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate?
ethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate has a molecular weight of 305.79 g/mol, XLogP of 0.82, 6 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-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 19520618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).