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

C30H29BrN4O3 — CID 91962672

IUPAC4-[(5-bromo-2-propoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCCCOc1ccc(Br)cc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C30H29BrN4O3/c1-4-17-38-25-16-15-21(31)18-24(25)28(26-19(2)32-34(29(26)36)22-11-7-5-8-12-22)27-20(3)33-35(30(27)37)23-13-9-6-10-14-23/h5-16,18,28,32-33H,4,17H2,1-3H3
InChIKeyHYIBFYLSSYOPDS-UHFFFAOYSA-N
MW573.49 g/mol
LogP5.99
Rot. Bonds8

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

4-[(5-bromo-2-propoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 91962672) has the molecular formula C30H29BrN4O3 and a molecular weight of 573.49 g/mol. Its IUPAC name is 4-[(5-bromo-2-propoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(5-bromo-2-propoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID91962672
Molecular FormulaC30H29BrN4O3
Molecular Weight573.49 g/mol
Exact Mass572.14
IUPAC Name4-[(5-bromo-2-propoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCCCOc1ccc(Br)cc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C30H29BrN4O3/c1-4-17-38-25-16-15-21(31)18-24(25)28(26-19(2)32-34(29(26)36)22-11-7-5-8-12-22)27-20(3)33-35(30(27)37)23-13-9-6-10-14-23/h5-16,18,28,32-33H,4,17H2,1-3H3
InChIKeyHYIBFYLSSYOPDS-UHFFFAOYSA-N
XLogP5.99
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.49
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-bromo-2-propan-2-yloxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 91962670
4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50884711
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 4222779
4-[[4-(diethoxymethyl)phenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229969
4-[(5-bromo-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 91962746
4-[(3-ethoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2H-1,2-oxazol-5-one
CID 50887627
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
4-[(3-bromo-2-hydroxy-5-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50883943
4-[[6-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-pyridinyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229959
(5-bromo-2-methylphenyl)-(2-propoxyphenyl)methanamine
CID 105036006
3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 50887389
5-methyl-4-[2-methyl-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propyl]-2-phenyl-1H-pyrazol-3-one
CID 11475141

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-propoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(5-bromo-2-propoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 91962672) is 4-[(5-bromo-2-propoxyphenyl)-(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-[(5-bromo-2-propoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(5-bromo-2-propoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is CCCOc1ccc(Br)cc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(5-bromo-2-propoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is HYIBFYLSSYOPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN4O3/c1-4-17-38-25-16-15-21(31)18-24(25)28(26-19(2)32-34(29(26)36)22-11-7-5-8-12-22)27-20(3)33-35(30(27)37)23-13-9-6-10-14-23/h5-16,18,28,32-33H,4,17H2,1-3H3.
What are the key properties of 4-[(5-bromo-2-propoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(5-bromo-2-propoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 573.49 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-propoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 91962672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).