4-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C30H29BrN4O4 — CID 3106661

IUPAC4-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1cc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1O
InChIInChI=1S/C30H29BrN4O4/c1-18-25(29(37)34(32(18)3)21-12-8-6-9-13-21)27(20-16-23(31)28(36)24(17-20)39-5)26-19(2)33(4)35(30(26)38)22-14-10-7-11-15-22/h6-17,27,36H,1-5H3
InChIKeyIVMNZGSDQPVWOJ-UHFFFAOYSA-N
MW589.49 g/mol
LogP4.94
Rot. Bonds6

About 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 3106661) has the molecular formula C30H29BrN4O4 and a molecular weight of 589.49 g/mol. Its IUPAC name is 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID3106661
Molecular FormulaC30H29BrN4O4
Molecular Weight589.49 g/mol
Exact Mass588.14
IUPAC Name4-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1cc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1O
InChIInChI=1S/C30H29BrN4O4/c1-18-25(29(37)34(32(18)3)21-12-8-6-9-13-21)27(20-16-23(31)28(36)24(17-20)39-5)26-19(2)33(4)35(30(26)38)22-14-10-7-11-15-22/h6-17,27,36H,1-5H3
InChIKeyIVMNZGSDQPVWOJ-UHFFFAOYSA-N
XLogP4.94
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride
CID 90486595
2-[4-[(R)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-2-methoxyphenoxy]acetic acid
CID 93472621
2-[4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 19580233
4-[(3-chlorophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2841663
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methoxy-5-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4107875
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 95247392
1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one
CID 4227069
4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3730319
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxy-5-methylphenyl)urea
CID 22430421
4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23880672
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3512369

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 3106661) is 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is COc1cc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1O.
What is the InChIKey of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is IVMNZGSDQPVWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN4O4/c1-18-25(29(37)34(32(18)3)21-12-8-6-9-13-21)27(20-16-23(31)28(36)24(17-20)39-5)26-19(2)33(4)35(30(26)38)22-14-10-7-11-15-22/h6-17,27,36H,1-5H3.
What are the key properties of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 589.49 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 3106661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).