tert-butyl 1-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate

C20H25ClN2O4 — CID 150162213

IUPACtert-butyl 1-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate
SMILESCC(C)(C)OC(=O)Cc1c(C(=O)OC(C)(C)C)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O4/c1-19(2,3)26-17(24)11-16-15(18(25)27-20(4,5)6)12-22-23(16)14-9-7-13(21)8-10-14/h7-10,12H,11H2,1-6H3
InChIKeyFHRHXCROJXMLII-UHFFFAOYSA-N
MW392.88 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl 1-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate

tert-butyl 1-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate (PubChem CID 150162213) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is tert-butyl 1-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate
PubChem CID150162213
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Nametert-butyl 1-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate
SMILESCC(C)(C)OC(=O)Cc1c(C(=O)OC(C)(C)C)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O4/c1-19(2,3)26-17(24)11-16-15(18(25)27-20(4,5)6)12-22-23(16)14-9-7-13(21)8-10-14/h7-10,12H,11H2,1-6H3
InChIKeyFHRHXCROJXMLII-UHFFFAOYSA-N
XLogP4.37
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate?
The IUPAC name of tert-butyl 1-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate (CID 150162213) is tert-butyl 1-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate is CC(C)(C)OC(=O)Cc1c(C(=O)OC(C)(C)C)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 1-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate?
The InChIKey is FHRHXCROJXMLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c1-19(2,3)26-17(24)11-16-15(18(25)27-20(4,5)6)12-22-23(16)14-9-7-13(21)8-10-14/h7-10,12H,11H2,1-6H3.
What are the key properties of tert-butyl 1-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate?
tert-butyl 1-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate has a molecular weight of 392.88 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 150162213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).