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

C16H17N3O4 — CID 174312995

IUPACethyl 2-[1-(4-acetamidophenyl)-4-methylidene-5-oxopyrazol-3-yl]acetate
SMILESC=C1C(=O)N(c2ccc(NC(C)=O)cc2)N=C1CC(=O)OCC
InChIInChI=1S/C16H17N3O4/c1-4-23-15(21)9-14-10(2)16(22)19(18-14)13-7-5-12(6-8-13)17-11(3)20/h5-8H,2,4,9H2,1,3H3,(H,17,20)
InChIKeyKLLZQTFCMWOZBG-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.86
Rot. Bonds5

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

ethyl 2-[1-(4-acetamidophenyl)-4-methylidene-5-oxopyrazol-3-yl]acetate (PubChem CID 174312995) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is ethyl 2-[1-(4-acetamidophenyl)-4-methylidene-5-oxopyrazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-acetamidophenyl)-4-methylidene-5-oxopyrazol-3-yl]acetate
PubChem CID174312995
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Nameethyl 2-[1-(4-acetamidophenyl)-4-methylidene-5-oxopyrazol-3-yl]acetate
SMILESC=C1C(=O)N(c2ccc(NC(C)=O)cc2)N=C1CC(=O)OCC
InChIInChI=1S/C16H17N3O4/c1-4-23-15(21)9-14-10(2)16(22)19(18-14)13-7-5-12(6-8-13)17-11(3)20/h5-8H,2,4,9H2,1,3H3,(H,17,20)
InChIKeyKLLZQTFCMWOZBG-UHFFFAOYSA-N
XLogP1.86
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate
CID 174360520
2-ethylaniline;ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate
CID 174360519
methyl 3-amino-4-[3-(2-ethoxy-2-oxoethyl)-4-methylidene-5-oxopyrazol-1-yl]benzoate
CID 174315030
ethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24530050
methyl 2-[(4E)-4-(1-ethoxypropylidene)-1-(4-fluorophenyl)-5-oxopyrazol-3-yl]acetate
CID 25250168
ethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 43860550
5-ethyl-4-methylidene-2-phenylpyrazol-3-one
CID 58175040
ethyl 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylacetate
CID 4215614
ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950364
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate
CID 17039293

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-acetamidophenyl)-4-methylidene-5-oxopyrazol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-(4-acetamidophenyl)-4-methylidene-5-oxopyrazol-3-yl]acetate (CID 174312995) is ethyl 2-[1-(4-acetamidophenyl)-4-methylidene-5-oxopyrazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(4-acetamidophenyl)-4-methylidene-5-oxopyrazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-(4-acetamidophenyl)-4-methylidene-5-oxopyrazol-3-yl]acetate is C=C1C(=O)N(c2ccc(NC(C)=O)cc2)N=C1CC(=O)OCC.
What is the InChIKey of ethyl 2-[1-(4-acetamidophenyl)-4-methylidene-5-oxopyrazol-3-yl]acetate?
The InChIKey is KLLZQTFCMWOZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-4-23-15(21)9-14-10(2)16(22)19(18-14)13-7-5-12(6-8-13)17-11(3)20/h5-8H,2,4,9H2,1,3H3,(H,17,20).
What are the key properties of ethyl 2-[1-(4-acetamidophenyl)-4-methylidene-5-oxopyrazol-3-yl]acetate?
ethyl 2-[1-(4-acetamidophenyl)-4-methylidene-5-oxopyrazol-3-yl]acetate has a molecular weight of 315.33 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-acetamidophenyl)-4-methylidene-5-oxopyrazol-3-yl]acetate is sourced from PubChem (CID 174312995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).