1-O-tert-butyl 3-O-ethyl 5-(2-methoxycarbonylanilino)pyrazole-1,3-dicarboxylate

C19H23N3O6 — CID 101025644

IUPAC1-O-tert-butyl 3-O-ethyl 5-(2-methoxycarbonylanilino)pyrazole-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(Nc2ccccc2C(=O)OC)n(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C19H23N3O6/c1-6-27-17(24)14-11-15(22(21-14)18(25)28-19(2,3)4)20-13-10-8-7-9-12(13)16(23)26-5/h7-11,20H,6H2,1-5H3
InChIKeyWDTLVYVQEIZGAL-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.37
Rot. Bonds5

About 1-O-tert-butyl 3-O-ethyl 5-(2-methoxycarbonylanilino)pyrazole-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 5-(2-methoxycarbonylanilino)pyrazole-1,3-dicarboxylate (PubChem CID 101025644) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 5-(2-methoxycarbonylanilino)pyrazole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 5-(2-methoxycarbonylanilino)pyrazole-1,3-dicarboxylate
PubChem CID101025644
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Name1-O-tert-butyl 3-O-ethyl 5-(2-methoxycarbonylanilino)pyrazole-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(Nc2ccccc2C(=O)OC)n(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C19H23N3O6/c1-6-27-17(24)14-11-15(22(21-14)18(25)28-19(2,3)4)20-13-10-8-7-9-12(13)16(23)26-5/h7-11,20H,6H2,1-5H3
InChIKeyWDTLVYVQEIZGAL-UHFFFAOYSA-N
XLogP3.37
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.37
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

methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
3-O-ethyl 1-O-methyl 5-aminopyrazole-1,3-dicarboxylate
CID 11287330
3-O-ethyl 1-O-methyl 5-(cyclohexanecarbonylamino)pyrazole-1,3-dicarboxylate
CID 25057248
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
ethyl 2-(2-aminoanilino)benzoate
CID 131846844
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
tert-butyl 4-[(2-ethoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110428314
methyl 2-[[3-(2-ethoxycarbonylanilino)-3-oxopropyl]amino]benzoate
CID 109041371
methyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 5308141
methyl 2-(2,2-dimethylpropylamino)benzoate
CID 61325547
ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
CID 81413023
1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate
CID 146270204

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 5-(2-methoxycarbonylanilino)pyrazole-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 5-(2-methoxycarbonylanilino)pyrazole-1,3-dicarboxylate (CID 101025644) is 1-O-tert-butyl 3-O-ethyl 5-(2-methoxycarbonylanilino)pyrazole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 5-(2-methoxycarbonylanilino)pyrazole-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 5-(2-methoxycarbonylanilino)pyrazole-1,3-dicarboxylate is CCOC(=O)c1cc(Nc2ccccc2C(=O)OC)n(C(=O)OC(C)(C)C)n1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 5-(2-methoxycarbonylanilino)pyrazole-1,3-dicarboxylate?
The InChIKey is WDTLVYVQEIZGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-6-27-17(24)14-11-15(22(21-14)18(25)28-19(2,3)4)20-13-10-8-7-9-12(13)16(23)26-5/h7-11,20H,6H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 5-(2-methoxycarbonylanilino)pyrazole-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 5-(2-methoxycarbonylanilino)pyrazole-1,3-dicarboxylate has a molecular weight of 389.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 5-(2-methoxycarbonylanilino)pyrazole-1,3-dicarboxylate is sourced from PubChem (CID 101025644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).