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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Related Compounds

(4-bromophenyl)-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)methanone
CID 2884136
methyl (3S)-2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate
CID 804576
methyl 2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate
CID 3110644
(4-ethoxyphenyl)-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 27510645
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 615660
1-[(5R)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 713945
(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone
CID 3101234
[(5S)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-phenylmethanone
CID 781848
[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]-phenylmethanone
CID 11836338
(3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1097285
[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone
CID 998536
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone
CID 4119354

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).