ethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate

C11H16ClN3O3S — CID 19263325

IUPACethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1nn(CC)cc1Cl
InChIInChI=1S/C11H16ClN3O3S/c1-3-15-5-7(12)9(14-15)10(16)13-8(6-19)11(17)18-4-2/h5,8,19H,3-4,6H2,1-2H3,(H,13,16)/t8-/m0/s1
InChIKeyDTRBYFCZKNPCBD-QMMMGPOBSA-N
MW305.79 g/mol
LogP1.15
Rot. Bonds6

About ethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate

ethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate (PubChem CID 19263325) has the molecular formula C11H16ClN3O3S and a molecular weight of 305.79 g/mol. Its IUPAC name is ethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate
PubChem CID19263325
Molecular FormulaC11H16ClN3O3S
Molecular Weight305.79 g/mol
Exact Mass305.06
IUPAC Nameethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1nn(CC)cc1Cl
InChIInChI=1S/C11H16ClN3O3S/c1-3-15-5-7(12)9(14-15)10(16)13-8(6-19)11(17)18-4-2/h5,8,19H,3-4,6H2,1-2H3,(H,13,16)/t8-/m0/s1
InChIKeyDTRBYFCZKNPCBD-QMMMGPOBSA-N
XLogP1.15
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 ≤ 51.15
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-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate (CID 19263325) is ethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)c1nn(CC)cc1Cl.
What is the InChIKey of ethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate?
The InChIKey is DTRBYFCZKNPCBD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16ClN3O3S/c1-3-15-5-7(12)9(14-15)10(16)13-8(6-19)11(17)18-4-2/h5,8,19H,3-4,6H2,1-2H3,(H,13,16)/t8-/m0/s1.
What are the key properties of ethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate?
ethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate has a molecular weight of 305.79 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate is sourced from PubChem (CID 19263325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).