4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C31H29BrN4O4 — CID 3285022

IUPAC4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESC=CCOc1c(Br)cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC
InChIInChI=1S/C31H29BrN4O4/c1-5-16-40-29-24(32)17-21(18-25(29)39-4)28(26-19(2)33-35(30(26)37)22-12-8-6-9-13-22)27-20(3)34-36(31(27)38)23-14-10-7-11-15-23/h5-15,17-18,28,33-34H,1,16H2,2-4H3
InChIKeyXRXYWYBKOLUWEB-UHFFFAOYSA-N
MW601.50 g/mol
LogP5.78
Rot. Bonds9

About 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 3285022) has the molecular formula C31H29BrN4O4 and a molecular weight of 601.50 g/mol. Its IUPAC name is 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID3285022
Molecular FormulaC31H29BrN4O4
Molecular Weight601.50 g/mol
Exact Mass600.14
IUPAC Name4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESC=CCOc1c(Br)cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC
InChIInChI=1S/C31H29BrN4O4/c1-5-16-40-29-24(32)17-21(18-25(29)39-4)28(26-19(2)33-35(30(26)37)22-12-8-6-9-13-22)27-20(3)34-36(31(27)38)23-14-10-7-11-15-23/h5-15,17-18,28,33-34H,1,16H2,2-4H3
InChIKeyXRXYWYBKOLUWEB-UHFFFAOYSA-N
XLogP5.78
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.50
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 3285022) is 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is C=CCOc1c(Br)cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC.
What is the InChIKey of 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is XRXYWYBKOLUWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrN4O4/c1-5-16-40-29-24(32)17-21(18-25(29)39-4)28(26-19(2)33-35(30(26)37)22-12-8-6-9-13-22)27-20(3)34-36(31(27)38)23-14-10-7-11-15-23/h5-15,17-18,28,33-34H,1,16H2,2-4H3.
What are the key properties of 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 601.50 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3285022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).