methyl (3S)-2-(4-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate

C13H13BrN2O4 — CID 40534857

IUPACmethyl (3S)-2-(4-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
SMILESCOC(=O)[C@@]1(O)CC(C)=NN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O4/c1-8-7-13(19,12(18)20-2)16(15-8)11(17)9-3-5-10(14)6-4-9/h3-6,19H,7H2,1-2H3/t13-/m0/s1
InChIKeyZZZZGVBJQRJQTI-ZDUSSCGKSA-N
MW341.16 g/mol
LogP1.53
Rot. Bonds2

About methyl (3S)-2-(4-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate

methyl (3S)-2-(4-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate (PubChem CID 40534857) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is methyl (3S)-2-(4-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-(4-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
PubChem CID40534857
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC Namemethyl (3S)-2-(4-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
SMILESCOC(=O)[C@@]1(O)CC(C)=NN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O4/c1-8-7-13(19,12(18)20-2)16(15-8)11(17)9-3-5-10(14)6-4-9/h3-6,19H,7H2,1-2H3/t13-/m0/s1
InChIKeyZZZZGVBJQRJQTI-ZDUSSCGKSA-N
XLogP1.53
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-(4-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl (3S)-2-(4-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate (CID 40534857) is methyl (3S)-2-(4-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-(4-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl (3S)-2-(4-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate is COC(=O)[C@@]1(O)CC(C)=NN1C(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl (3S)-2-(4-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate?
The InChIKey is ZZZZGVBJQRJQTI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H13BrN2O4/c1-8-7-13(19,12(18)20-2)16(15-8)11(17)9-3-5-10(14)6-4-9/h3-6,19H,7H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (3S)-2-(4-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate?
methyl (3S)-2-(4-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate has a molecular weight of 341.16 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-(4-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 40534857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).