methyl 2-chloro-3-(1H-pyrazol-5-ylsulfonylamino)propanoate

C7H10ClN3O4S — CID 103493495

IUPACmethyl 2-chloro-3-(1H-pyrazol-5-ylsulfonylamino)propanoate
SMILESCOC(=O)C(Cl)CNS(=O)(=O)c1ccn[nH]1
InChIInChI=1S/C7H10ClN3O4S/c1-15-7(12)5(8)4-10-16(13,14)6-2-3-9-11-6/h2-3,5,10H,4H2,1H3,(H,9,11)
InChIKeyWPRAUUIBEVPHNY-UHFFFAOYSA-N
MW267.69 g/mol
LogP-0.53
Rot. Bonds5

About methyl 2-chloro-3-(1H-pyrazol-5-ylsulfonylamino)propanoate

methyl 2-chloro-3-(1H-pyrazol-5-ylsulfonylamino)propanoate (PubChem CID 103493495) has the molecular formula C7H10ClN3O4S and a molecular weight of 267.69 g/mol. Its IUPAC name is methyl 2-chloro-3-(1H-pyrazol-5-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(1H-pyrazol-5-ylsulfonylamino)propanoate
PubChem CID103493495
Molecular FormulaC7H10ClN3O4S
Molecular Weight267.69 g/mol
Exact Mass267.01
IUPAC Namemethyl 2-chloro-3-(1H-pyrazol-5-ylsulfonylamino)propanoate
SMILESCOC(=O)C(Cl)CNS(=O)(=O)c1ccn[nH]1
InChIInChI=1S/C7H10ClN3O4S/c1-15-7(12)5(8)4-10-16(13,14)6-2-3-9-11-6/h2-3,5,10H,4H2,1H3,(H,9,11)
InChIKeyWPRAUUIBEVPHNY-UHFFFAOYSA-N
XLogP-0.53
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(1H-pyrazol-5-ylsulfonylamino)propanoate?
The IUPAC name of methyl 2-chloro-3-(1H-pyrazol-5-ylsulfonylamino)propanoate (CID 103493495) is methyl 2-chloro-3-(1H-pyrazol-5-ylsulfonylamino)propanoate.
What is the SMILES notation for methyl 2-chloro-3-(1H-pyrazol-5-ylsulfonylamino)propanoate?
The canonical SMILES for methyl 2-chloro-3-(1H-pyrazol-5-ylsulfonylamino)propanoate is COC(=O)C(Cl)CNS(=O)(=O)c1ccn[nH]1.
What is the InChIKey of methyl 2-chloro-3-(1H-pyrazol-5-ylsulfonylamino)propanoate?
The InChIKey is WPRAUUIBEVPHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O4S/c1-15-7(12)5(8)4-10-16(13,14)6-2-3-9-11-6/h2-3,5,10H,4H2,1H3,(H,9,11).
What are the key properties of methyl 2-chloro-3-(1H-pyrazol-5-ylsulfonylamino)propanoate?
methyl 2-chloro-3-(1H-pyrazol-5-ylsulfonylamino)propanoate has a molecular weight of 267.69 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(1H-pyrazol-5-ylsulfonylamino)propanoate is sourced from PubChem (CID 103493495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).