ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate

C15H17N3O5S — CID 174360520

IUPACethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate
SMILESC=C1C(=O)N(c2ccc(NS(C)(=O)=O)cc2)N=C1CC(=O)OCC
InChIInChI=1S/C15H17N3O5S/c1-4-23-14(19)9-13-10(2)15(20)18(16-13)12-7-5-11(6-8-12)17-24(3,21)22/h5-8,17H,2,4,9H2,1,3H3
InChIKeyQTZYVHMBBOMVEC-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.27
Rot. Bonds6

About ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate

ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate (PubChem CID 174360520) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate
PubChem CID174360520
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Nameethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate
SMILESC=C1C(=O)N(c2ccc(NS(C)(=O)=O)cc2)N=C1CC(=O)OCC
InChIInChI=1S/C15H17N3O5S/c1-4-23-14(19)9-13-10(2)15(20)18(16-13)12-7-5-11(6-8-12)17-24(3,21)22/h5-8,17H,2,4,9H2,1,3H3
InChIKeyQTZYVHMBBOMVEC-UHFFFAOYSA-N
XLogP1.27
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate (CID 174360520) is ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate is C=C1C(=O)N(c2ccc(NS(C)(=O)=O)cc2)N=C1CC(=O)OCC.
What is the InChIKey of ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate?
The InChIKey is QTZYVHMBBOMVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-4-23-14(19)9-13-10(2)15(20)18(16-13)12-7-5-11(6-8-12)17-24(3,21)22/h5-8,17H,2,4,9H2,1,3H3.
What are the key properties of ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate?
ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate has a molecular weight of 351.38 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate is sourced from PubChem (CID 174360520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).