methyl 3-amino-4-[3-(2-ethoxy-2-oxoethyl)-4-methylidene-5-oxopyrazol-1-yl]benzoate

C16H17N3O5 — CID 174315030

IUPACmethyl 3-amino-4-[3-(2-ethoxy-2-oxoethyl)-4-methylidene-5-oxopyrazol-1-yl]benzoate
SMILESC=C1C(=O)N(c2ccc(C(=O)OC)cc2N)N=C1CC(=O)OCC
InChIInChI=1S/C16H17N3O5/c1-4-24-14(20)8-12-9(2)15(21)19(18-12)13-6-5-10(7-11(13)17)16(22)23-3/h5-7H,2,4,8,17H2,1,3H3
InChIKeyJMPUREHLAJBSEP-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.27
Rot. Bonds5

About methyl 3-amino-4-[3-(2-ethoxy-2-oxoethyl)-4-methylidene-5-oxopyrazol-1-yl]benzoate

methyl 3-amino-4-[3-(2-ethoxy-2-oxoethyl)-4-methylidene-5-oxopyrazol-1-yl]benzoate (PubChem CID 174315030) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is methyl 3-amino-4-[3-(2-ethoxy-2-oxoethyl)-4-methylidene-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[3-(2-ethoxy-2-oxoethyl)-4-methylidene-5-oxopyrazol-1-yl]benzoate
PubChem CID174315030
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Namemethyl 3-amino-4-[3-(2-ethoxy-2-oxoethyl)-4-methylidene-5-oxopyrazol-1-yl]benzoate
SMILESC=C1C(=O)N(c2ccc(C(=O)OC)cc2N)N=C1CC(=O)OCC
InChIInChI=1S/C16H17N3O5/c1-4-24-14(20)8-12-9(2)15(21)19(18-12)13-6-5-10(7-11(13)17)16(22)23-3/h5-7H,2,4,8,17H2,1,3H3
InChIKeyJMPUREHLAJBSEP-UHFFFAOYSA-N
XLogP1.27
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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
ethyl 1-(2-amino-4-methoxycarbonylphenyl)pyrazole-4-carboxylate
CID 81494413
methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate
CID 61029764
ethyl 5-amino-6-[2-(2-amino-4-methoxycarbonylphenyl)ethyl]-1,3-dioxoisoindole-2-carboxylate
CID 164762843
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 3-amino-4-propoxybenzoate
CID 43380309
methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537177
methyl 3-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)benzoate
CID 83219818
ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate
CID 61311701
methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702177
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[3-(2-ethoxy-2-oxoethyl)-4-methylidene-5-oxopyrazol-1-yl]benzoate?
The IUPAC name of methyl 3-amino-4-[3-(2-ethoxy-2-oxoethyl)-4-methylidene-5-oxopyrazol-1-yl]benzoate (CID 174315030) is methyl 3-amino-4-[3-(2-ethoxy-2-oxoethyl)-4-methylidene-5-oxopyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[3-(2-ethoxy-2-oxoethyl)-4-methylidene-5-oxopyrazol-1-yl]benzoate?
The canonical SMILES for methyl 3-amino-4-[3-(2-ethoxy-2-oxoethyl)-4-methylidene-5-oxopyrazol-1-yl]benzoate is C=C1C(=O)N(c2ccc(C(=O)OC)cc2N)N=C1CC(=O)OCC.
What is the InChIKey of methyl 3-amino-4-[3-(2-ethoxy-2-oxoethyl)-4-methylidene-5-oxopyrazol-1-yl]benzoate?
The InChIKey is JMPUREHLAJBSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-4-24-14(20)8-12-9(2)15(21)19(18-12)13-6-5-10(7-11(13)17)16(22)23-3/h5-7H,2,4,8,17H2,1,3H3.
What are the key properties of methyl 3-amino-4-[3-(2-ethoxy-2-oxoethyl)-4-methylidene-5-oxopyrazol-1-yl]benzoate?
methyl 3-amino-4-[3-(2-ethoxy-2-oxoethyl)-4-methylidene-5-oxopyrazol-1-yl]benzoate has a molecular weight of 331.33 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[3-(2-ethoxy-2-oxoethyl)-4-methylidene-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 174315030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).