diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate

C19H25N3O4 — CID 135063688

IUPACdiethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(NC(C)(C)C)c1C(=O)OCC
InChIInChI=1S/C19H25N3O4/c1-6-25-17(23)14-15(18(24)26-7-2)21-22(13-11-9-8-10-12-13)16(14)20-19(3,4)5/h8-12,20H,6-7H2,1-5H3
InChIKeyHINLCKDFWGBMGK-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.44
Rot. Bonds6

About diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate

diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate (PubChem CID 135063688) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate
PubChem CID135063688
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Namediethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(NC(C)(C)C)c1C(=O)OCC
InChIInChI=1S/C19H25N3O4/c1-6-25-17(23)14-15(18(24)26-7-2)21-22(13-11-9-8-10-12-13)16(14)20-19(3,4)5/h8-12,20H,6-7H2,1-5H3
InChIKeyHINLCKDFWGBMGK-UHFFFAOYSA-N
XLogP3.44
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate
CID 50907965
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate
CID 100975890
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 3-acetyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carboxylate
CID 134910091
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 4-[(tert-butylamino)methyl]-5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride
CID 162669202
ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
CID 893054
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
ethyl 6-oxo-1-phenyl-4-(2-phenylethylamino)pyridazine-3-carboxylate
CID 18571442
ethyl 6-oxo-1-phenyl-4-[[(1S)-1-phenylethyl]amino]pyridazine-3-carboxylate
CID 27646514

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate?
The IUPAC name of diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate (CID 135063688) is diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate?
The canonical SMILES for diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate is CCOC(=O)c1nn(-c2ccccc2)c(NC(C)(C)C)c1C(=O)OCC.
What is the InChIKey of diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate?
The InChIKey is HINLCKDFWGBMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-6-25-17(23)14-15(18(24)26-7-2)21-22(13-11-9-8-10-12-13)16(14)20-19(3,4)5/h8-12,20H,6-7H2,1-5H3.
What are the key properties of diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate?
diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate has a molecular weight of 359.43 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate is sourced from PubChem (CID 135063688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).