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

C16H19BrN2O4 — CID 2876776

IUPACmethyl 1-(4-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C16H19BrN2O4/c1-15(2,3)16(22)9-12(14(21)23-4)18-19(16)13(20)10-5-7-11(17)8-6-10/h5-8,22H,9H2,1-4H3
InChIKeyGJJQEHXRLZGZRA-UHFFFAOYSA-N
MW383.24 g/mol
LogP2.56
Rot. Bonds2

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

methyl 1-(4-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate (PubChem CID 2876776) has the molecular formula C16H19BrN2O4 and a molecular weight of 383.24 g/mol. Its IUPAC name is methyl 1-(4-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate
PubChem CID2876776
Molecular FormulaC16H19BrN2O4
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC Namemethyl 1-(4-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C16H19BrN2O4/c1-15(2,3)16(22)9-12(14(21)23-4)18-19(16)13(20)10-5-7-11(17)8-6-10/h5-8,22H,9H2,1-4H3
InChIKeyGJJQEHXRLZGZRA-UHFFFAOYSA-N
XLogP2.56
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(4-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate (CID 2876776) is methyl 1-(4-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate is COC(=O)C1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(C)(C)C)C1.
What is the InChIKey of methyl 1-(4-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate?
The InChIKey is GJJQEHXRLZGZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O4/c1-15(2,3)16(22)9-12(14(21)23-4)18-19(16)13(20)10-5-7-11(17)8-6-10/h5-8,22H,9H2,1-4H3.
What are the key properties of methyl 1-(4-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate?
methyl 1-(4-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate has a molecular weight of 383.24 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 2876776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).