dimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate

C19H16ClN3O6S — CID 16604459

IUPACdimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C19H16ClN3O6S/c1-27-18(25)14-11(15(19(26)28-2)30-16(14)21)8-29-17(24)13-7-12(22-23-13)9-3-5-10(20)6-4-9/h3-7H,8,21H2,1-2H3,(H,22,23)
InChIKeyXYIBYPSZZCNFMC-UHFFFAOYSA-N
MW449.87 g/mol
LogP3.30
Rot. Bonds6

About dimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 16604459) has the molecular formula C19H16ClN3O6S and a molecular weight of 449.87 g/mol. Its IUPAC name is dimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate
PubChem CID16604459
Molecular FormulaC19H16ClN3O6S
Molecular Weight449.87 g/mol
Exact Mass449.04
IUPAC Namedimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C19H16ClN3O6S/c1-27-18(25)14-11(15(19(26)28-2)30-16(14)21)8-29-17(24)13-7-12(22-23-13)9-3-5-10(20)6-4-9/h3-7H,8,21H2,1-2H3,(H,22,23)
InChIKeyXYIBYPSZZCNFMC-UHFFFAOYSA-N
XLogP3.30
TPSA133.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 8604133
dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 8510950
dimethyl 5-amino-3-[[4-(dimethylamino)benzoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7261237
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 18777113
dimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 8011413
dimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate
CID 16572344
N'-[1-(4-chlorophenyl)ethenyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 2068775
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 16612344
2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 71937984
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
methyl 3-(4-chlorophenyl)-6-oxo-1H-pyridazine-5-carboxylate
CID 142411116

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate (CID 16604459) is dimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of dimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate?
The InChIKey is XYIBYPSZZCNFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O6S/c1-27-18(25)14-11(15(19(26)28-2)30-16(14)21)8-29-17(24)13-7-12(22-23-13)9-3-5-10(20)6-4-9/h3-7H,8,21H2,1-2H3,(H,22,23).
What are the key properties of dimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 449.87 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 16604459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).