methyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate

C18H14BrClN2O4 — CID 1368104

IUPACmethyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2cccc(Br)c2)[C@](O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H14BrClN2O4/c1-26-17(24)15-10-18(25,12-5-7-14(20)8-6-12)22(21-15)16(23)11-3-2-4-13(19)9-11/h2-9,25H,10H2,1H3/t18-/m1/s1
InChIKeySQBIDZGSWLVWJR-GOSISDBHSA-N
MW437.68 g/mol
LogP3.32
Rot. Bonds3

About methyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate

methyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate (PubChem CID 1368104) has the molecular formula C18H14BrClN2O4 and a molecular weight of 437.68 g/mol. Its IUPAC name is methyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate
PubChem CID1368104
Molecular FormulaC18H14BrClN2O4
Molecular Weight437.68 g/mol
Exact Mass435.98
IUPAC Namemethyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2cccc(Br)c2)[C@](O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H14BrClN2O4/c1-26-17(24)15-10-18(25,12-5-7-14(20)8-6-12)22(21-15)16(23)11-3-2-4-13(19)9-11/h2-9,25H,10H2,1H3/t18-/m1/s1
InChIKeySQBIDZGSWLVWJR-GOSISDBHSA-N
XLogP3.32
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.68
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
CID 40543644
ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate
CID 15944881
[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-hydroxyphenyl)methanone
CID 780777
(3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone
CID 40513548
methyl 5-tert-butyl-1-(4-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate
CID 2858512
methyl (5S)-1-(2-fluorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate
CID 691750
ethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate
CID 1355008
[(5R)-5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 7169181
(3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3113617
(4-chlorophenyl)-[3-ethyl-5-hydroxy-5-(3-methoxyphenyl)-4H-pyrazol-1-yl]methanone
CID 3343939
ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate
CID 2884571
(4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone
CID 3107201

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate (CID 1368104) is methyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate is COC(=O)C1=NN(C(=O)c2cccc(Br)c2)[C@](O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of methyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate?
The InChIKey is SQBIDZGSWLVWJR-GOSISDBHSA-N. The full InChI is InChI=1S/C18H14BrClN2O4/c1-26-17(24)15-10-18(25,12-5-7-14(20)8-6-12)22(21-15)16(23)11-3-2-4-13(19)9-11/h2-9,25H,10H2,1H3/t18-/m1/s1.
What are the key properties of methyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate?
methyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate has a molecular weight of 437.68 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 1368104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).