5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;4-[3-(3-bromophenyl)-1-ethylpyrazol-5-yl]oxybenzaldehyde;4-fluorobenzaldehyde

C36H31Br2FN4O4 — CID 160948869

IUPAC5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;4-[3-(3-bromophenyl)-1-ethylpyrazol-5-yl]oxybenzaldehyde;4-fluorobenzaldehyde
SMILESCCn1[nH]c(-c2cccc(Br)c2)cc1=O.CCn1nc(-c2cccc(Br)c2)cc1Oc1ccc(C=O)cc1.O=Cc1ccc(F)cc1
InChIInChI=1S/C18H15BrN2O2.C11H11BrN2O.C7H5FO/c1-2-21-18(23-16-8-6-13(12-22)7-9-16)11-17(20-21)14-4-3-5-15(19)10-14;1-2-14-11(15)7-10(13-14)8-4-3-5-9(12)6-8;8-7-3-1-6(5-9)2-4-7/h3-12H,2H2,1H3;3-7,13H,2H2,1H3;1-5H
InChIKeySVMJAQKFQRZFEE-UHFFFAOYSA-N
MW762.47 g/mol
LogP9.20
Rot. Bonds8

About 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;4-[3-(3-bromophenyl)-1-ethylpyrazol-5-yl]oxybenzaldehyde;4-fluorobenzaldehyde

5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;4-[3-(3-bromophenyl)-1-ethylpyrazol-5-yl]oxybenzaldehyde;4-fluorobenzaldehyde (PubChem CID 160948869) has the molecular formula C36H31Br2FN4O4 and a molecular weight of 762.47 g/mol. Its IUPAC name is 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;4-[3-(3-bromophenyl)-1-ethylpyrazol-5-yl]oxybenzaldehyde;4-fluorobenzaldehyde.

Molecular Properties

Compound Name5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;4-[3-(3-bromophenyl)-1-ethylpyrazol-5-yl]oxybenzaldehyde;4-fluorobenzaldehyde
PubChem CID160948869
Molecular FormulaC36H31Br2FN4O4
Molecular Weight762.47 g/mol
Exact Mass760.07
IUPAC Name5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;4-[3-(3-bromophenyl)-1-ethylpyrazol-5-yl]oxybenzaldehyde;4-fluorobenzaldehyde
SMILESCCn1[nH]c(-c2cccc(Br)c2)cc1=O.CCn1nc(-c2cccc(Br)c2)cc1Oc1ccc(C=O)cc1.O=Cc1ccc(F)cc1
InChIInChI=1S/C18H15BrN2O2.C11H11BrN2O.C7H5FO/c1-2-21-18(23-16-8-6-13(12-22)7-9-16)11-17(20-21)14-4-3-5-15(19)10-14;1-2-14-11(15)7-10(13-14)8-4-3-5-9(12)6-8;8-7-3-1-6(5-9)2-4-7/h3-12H,2H2,1H3;3-7,13H,2H2,1H3;1-5H
InChIKeySVMJAQKFQRZFEE-UHFFFAOYSA-N
XLogP9.20
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.47
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;4-[3-(3-bromophenyl)-1-ethylpyrazol-5-yl]oxybenzaldehyde;4-fluorobenzaldehyde?
The IUPAC name of 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;4-[3-(3-bromophenyl)-1-ethylpyrazol-5-yl]oxybenzaldehyde;4-fluorobenzaldehyde (CID 160948869) is 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;4-[3-(3-bromophenyl)-1-ethylpyrazol-5-yl]oxybenzaldehyde;4-fluorobenzaldehyde.
What is the SMILES notation for 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;4-[3-(3-bromophenyl)-1-ethylpyrazol-5-yl]oxybenzaldehyde;4-fluorobenzaldehyde?
The canonical SMILES for 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;4-[3-(3-bromophenyl)-1-ethylpyrazol-5-yl]oxybenzaldehyde;4-fluorobenzaldehyde is CCn1[nH]c(-c2cccc(Br)c2)cc1=O.CCn1nc(-c2cccc(Br)c2)cc1Oc1ccc(C=O)cc1.O=Cc1ccc(F)cc1.
What is the InChIKey of 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;4-[3-(3-bromophenyl)-1-ethylpyrazol-5-yl]oxybenzaldehyde;4-fluorobenzaldehyde?
The InChIKey is SVMJAQKFQRZFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O2.C11H11BrN2O.C7H5FO/c1-2-21-18(23-16-8-6-13(12-22)7-9-16)11-17(20-21)14-4-3-5-15(19)10-14;1-2-14-11(15)7-10(13-14)8-4-3-5-9(12)6-8;8-7-3-1-6(5-9)2-4-7/h3-12H,2H2,1H3;3-7,13H,2H2,1H3;1-5H.
What are the key properties of 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;4-[3-(3-bromophenyl)-1-ethylpyrazol-5-yl]oxybenzaldehyde;4-fluorobenzaldehyde?
5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;4-[3-(3-bromophenyl)-1-ethylpyrazol-5-yl]oxybenzaldehyde;4-fluorobenzaldehyde has a molecular weight of 762.47 g/mol, XLogP of 9.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;4-[3-(3-bromophenyl)-1-ethylpyrazol-5-yl]oxybenzaldehyde;4-fluorobenzaldehyde is sourced from PubChem (CID 160948869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).