tert-butyl 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrazole-1-carboxylate;tert-butyl 5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylpyrazole-1-carboxylate

C40H48N8O6 — CID 162237930

IUPACtert-butyl 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrazole-1-carboxylate;tert-butyl 5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylpyrazole-1-carboxylate
SMILESCc1cc(-c2c(C)n(C)n(-c3ccccc3)c2=O)n(C(=O)OC(C)(C)C)n1.Cc1cc(-c2c(C)n(C)n(-c3ccccc3)c2=O)nn1C(=O)OC(C)(C)C
InChIInChI=1S/2C20H24N4O3/c1-13-12-16(21-23(13)19(26)27-20(3,4)5)17-14(2)22(6)24(18(17)25)15-10-8-7-9-11-15;1-13-12-16(23(21-13)19(26)27-20(3,4)5)17-14(2)22(6)24(18(17)25)15-10-8-7-9-11-15/h2*7-12H,1-6H3
InChIKeyZWHVBLKGMVMDLL-UHFFFAOYSA-N
MW736.87 g/mol
LogP6.88
Rot. Bonds4

About tert-butyl 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrazole-1-carboxylate;tert-butyl 5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylpyrazole-1-carboxylate

tert-butyl 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrazole-1-carboxylate;tert-butyl 5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylpyrazole-1-carboxylate (PubChem CID 162237930) has the molecular formula C40H48N8O6 and a molecular weight of 736.87 g/mol. Its IUPAC name is tert-butyl 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrazole-1-carboxylate;tert-butyl 5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrazole-1-carboxylate;tert-butyl 5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylpyrazole-1-carboxylate
PubChem CID162237930
Molecular FormulaC40H48N8O6
Molecular Weight736.87 g/mol
Exact Mass736.37
IUPAC Nametert-butyl 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrazole-1-carboxylate;tert-butyl 5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylpyrazole-1-carboxylate
SMILESCc1cc(-c2c(C)n(C)n(-c3ccccc3)c2=O)n(C(=O)OC(C)(C)C)n1.Cc1cc(-c2c(C)n(C)n(-c3ccccc3)c2=O)nn1C(=O)OC(C)(C)C
InChIInChI=1S/2C20H24N4O3/c1-13-12-16(21-23(13)19(26)27-20(3,4)5)17-14(2)22(6)24(18(17)25)15-10-8-7-9-11-15;1-13-12-16(23(21-13)19(26)27-20(3,4)5)17-14(2)22(6)24(18(17)25)15-10-8-7-9-11-15/h2*7-12H,1-6H3
InChIKeyZWHVBLKGMVMDLL-UHFFFAOYSA-N
XLogP6.88
TPSA142.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.87
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrazole-1-carboxylate;tert-butyl 5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrazole-1-carboxylate;tert-butyl 5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylpyrazole-1-carboxylate (CID 162237930) is tert-butyl 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrazole-1-carboxylate;tert-butyl 5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrazole-1-carboxylate;tert-butyl 5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrazole-1-carboxylate;tert-butyl 5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylpyrazole-1-carboxylate is Cc1cc(-c2c(C)n(C)n(-c3ccccc3)c2=O)n(C(=O)OC(C)(C)C)n1.Cc1cc(-c2c(C)n(C)n(-c3ccccc3)c2=O)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrazole-1-carboxylate;tert-butyl 5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylpyrazole-1-carboxylate?
The InChIKey is ZWHVBLKGMVMDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24N4O3/c1-13-12-16(21-23(13)19(26)27-20(3,4)5)17-14(2)22(6)24(18(17)25)15-10-8-7-9-11-15;1-13-12-16(23(21-13)19(26)27-20(3,4)5)17-14(2)22(6)24(18(17)25)15-10-8-7-9-11-15/h2*7-12H,1-6H3.
What are the key properties of tert-butyl 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrazole-1-carboxylate;tert-butyl 5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylpyrazole-1-carboxylate?
tert-butyl 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrazole-1-carboxylate;tert-butyl 5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylpyrazole-1-carboxylate has a molecular weight of 736.87 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrazole-1-carboxylate;tert-butyl 5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylpyrazole-1-carboxylate is sourced from PubChem (CID 162237930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).