dimethyl 5-(5-amino-3-methyl-4-propan-2-yloxycarbonylpyrazol-1-yl)benzene-1,3-dicarboxylate

C18H21N3O6 — CID 52911785

IUPACdimethyl 5-(5-amino-3-methyl-4-propan-2-yloxycarbonylpyrazol-1-yl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2nc(C)c(C(=O)OC(C)C)c2N)c1
InChIInChI=1S/C18H21N3O6/c1-9(2)27-18(24)14-10(3)20-21(15(14)19)13-7-11(16(22)25-4)6-12(8-13)17(23)26-5/h6-9H,19H2,1-5H3
InChIKeyJCHXSGZDOXRPDU-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.90
Rot. Bonds5

About dimethyl 5-(5-amino-3-methyl-4-propan-2-yloxycarbonylpyrazol-1-yl)benzene-1,3-dicarboxylate

dimethyl 5-(5-amino-3-methyl-4-propan-2-yloxycarbonylpyrazol-1-yl)benzene-1,3-dicarboxylate (PubChem CID 52911785) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is dimethyl 5-(5-amino-3-methyl-4-propan-2-yloxycarbonylpyrazol-1-yl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(5-amino-3-methyl-4-propan-2-yloxycarbonylpyrazol-1-yl)benzene-1,3-dicarboxylate
PubChem CID52911785
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Namedimethyl 5-(5-amino-3-methyl-4-propan-2-yloxycarbonylpyrazol-1-yl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2nc(C)c(C(=O)OC(C)C)c2N)c1
InChIInChI=1S/C18H21N3O6/c1-9(2)27-18(24)14-10(3)20-21(15(14)19)13-7-11(16(22)25-4)6-12(8-13)17(23)26-5/h6-9H,19H2,1-5H3
InChIKeyJCHXSGZDOXRPDU-UHFFFAOYSA-N
XLogP1.90
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dipropan-2-yl 5-amino-1-(4-chlorophenyl)pyrazole-3,4-dicarboxylate
CID 15833242
propan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate
CID 50889004
ethyl 5-amino-1-(4-methoxyphenyl)-3-methylpyrazole-4-carboxylate
CID 135372866
propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760299
dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate
CID 82195000
dimethyl 6-amino-1-[3,5-bis(propan-2-yloxycarbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645628
methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 50888948
dimethyl 5-[5-(3-aminopropyl)tetrazol-1-yl]benzene-1,3-dicarboxylate
CID 94971666
methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760298
methyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate
CID 102808968
methyl 5-amino-3-(methylamino)-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylate
CID 102809021
dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate
CID 18945171

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(5-amino-3-methyl-4-propan-2-yloxycarbonylpyrazol-1-yl)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(5-amino-3-methyl-4-propan-2-yloxycarbonylpyrazol-1-yl)benzene-1,3-dicarboxylate (CID 52911785) is dimethyl 5-(5-amino-3-methyl-4-propan-2-yloxycarbonylpyrazol-1-yl)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(5-amino-3-methyl-4-propan-2-yloxycarbonylpyrazol-1-yl)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(5-amino-3-methyl-4-propan-2-yloxycarbonylpyrazol-1-yl)benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-n2nc(C)c(C(=O)OC(C)C)c2N)c1.
What is the InChIKey of dimethyl 5-(5-amino-3-methyl-4-propan-2-yloxycarbonylpyrazol-1-yl)benzene-1,3-dicarboxylate?
The InChIKey is JCHXSGZDOXRPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-9(2)27-18(24)14-10(3)20-21(15(14)19)13-7-11(16(22)25-4)6-12(8-13)17(23)26-5/h6-9H,19H2,1-5H3.
What are the key properties of dimethyl 5-(5-amino-3-methyl-4-propan-2-yloxycarbonylpyrazol-1-yl)benzene-1,3-dicarboxylate?
dimethyl 5-(5-amino-3-methyl-4-propan-2-yloxycarbonylpyrazol-1-yl)benzene-1,3-dicarboxylate has a molecular weight of 375.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(5-amino-3-methyl-4-propan-2-yloxycarbonylpyrazol-1-yl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 52911785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).