methyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate

C16H19ClN2O4 — CID 11836274

IUPACmethyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2cccc(Cl)c2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C16H19ClN2O4/c1-15(2,3)16(22)9-12(14(21)23-4)18-19(16)13(20)10-6-5-7-11(17)8-10/h5-8,22H,9H2,1-4H3
InChIKeyZYMNBLQXUDVHOB-UHFFFAOYSA-N
MW338.79 g/mol
LogP2.45
Rot. Bonds2

About methyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate

methyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate (PubChem CID 11836274) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is methyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate
PubChem CID11836274
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Namemethyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2cccc(Cl)c2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C16H19ClN2O4/c1-15(2,3)16(22)9-12(14(21)23-4)18-19(16)13(20)10-6-5-7-11(17)8-10/h5-8,22H,9H2,1-4H3
InChIKeyZYMNBLQXUDVHOB-UHFFFAOYSA-N
XLogP2.45
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate (CID 11836274) is methyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate is COC(=O)C1=NN(C(=O)c2cccc(Cl)c2)C(O)(C(C)(C)C)C1.
What is the InChIKey of methyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate?
The InChIKey is ZYMNBLQXUDVHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-15(2,3)16(22)9-12(14(21)23-4)18-19(16)13(20)10-6-5-7-11(17)8-10/h5-8,22H,9H2,1-4H3.
What are the key properties of methyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate?
methyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate has a molecular weight of 338.79 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-1-(3-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 11836274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).