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

C18H14BrClN2O4 — CID 2884240

IUPACmethyl 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
InChIKeySQBIDZGSWLVWJR-UHFFFAOYSA-N
MW437.68 g/mol
LogP3.32
Rot. Bonds3

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

methyl 1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate (PubChem CID 2884240) has the molecular formula C18H14BrClN2O4 and a molecular weight of 437.68 g/mol. Its IUPAC name is methyl 1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate
PubChem CID2884240
Molecular FormulaC18H14BrClN2O4
Molecular Weight437.68 g/mol
Exact Mass435.98
IUPAC Namemethyl 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
InChIKeySQBIDZGSWLVWJR-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate (CID 2884240) is methyl 1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 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 1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate?
The InChIKey is SQBIDZGSWLVWJR-UHFFFAOYSA-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.
What are the key properties of methyl 1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate?
methyl 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 1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 2884240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).