ethyl (2R)-2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-sulfanylpropanoate

C13H17ClF3N3O3S — CID 19531877

IUPACethyl (2R)-2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)C(C)n1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C13H17ClF3N3O3S/c1-4-23-12(22)8(5-24)18-11(21)7(3)20-6(2)9(14)10(19-20)13(15,16)17/h7-8,24H,4-5H2,1-3H3,(H,18,21)/t7?,8-/m0/s1
InChIKeyWOABDSYBLNXNNW-MQWKRIRWSA-N
MW387.81 g/mol
LogP2.40
Rot. Bonds6

About ethyl (2R)-2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-sulfanylpropanoate

ethyl (2R)-2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-sulfanylpropanoate (PubChem CID 19531877) has the molecular formula C13H17ClF3N3O3S and a molecular weight of 387.81 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-sulfanylpropanoate
PubChem CID19531877
Molecular FormulaC13H17ClF3N3O3S
Molecular Weight387.81 g/mol
Exact Mass387.06
IUPAC Nameethyl (2R)-2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)C(C)n1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C13H17ClF3N3O3S/c1-4-23-12(22)8(5-24)18-11(21)7(3)20-6(2)9(14)10(19-20)13(15,16)17/h7-8,24H,4-5H2,1-3H3,(H,18,21)/t7?,8-/m0/s1
InChIKeyWOABDSYBLNXNNW-MQWKRIRWSA-N
XLogP2.40
TPSA73.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.81
LogP ≤ 52.40
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-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-sulfanylpropanoate (CID 19531877) is ethyl (2R)-2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)C(C)n1nc(C(F)(F)F)c(Cl)c1C.
What is the InChIKey of ethyl (2R)-2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-sulfanylpropanoate?
The InChIKey is WOABDSYBLNXNNW-MQWKRIRWSA-N. The full InChI is InChI=1S/C13H17ClF3N3O3S/c1-4-23-12(22)8(5-24)18-11(21)7(3)20-6(2)9(14)10(19-20)13(15,16)17/h7-8,24H,4-5H2,1-3H3,(H,18,21)/t7?,8-/m0/s1.
What are the key properties of ethyl (2R)-2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-sulfanylpropanoate?
ethyl (2R)-2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-sulfanylpropanoate has a molecular weight of 387.81 g/mol, XLogP of 2.40, 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-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-sulfanylpropanoate is sourced from PubChem (CID 19531877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).