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

C29H28N4O3 — CID 2841691

IUPAC4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2cccc(O)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H28N4O3/c1-19-25(28(35)32(30(19)3)22-13-7-5-8-14-22)27(21-12-11-17-24(34)18-21)26-20(2)31(4)33(29(26)36)23-15-9-6-10-16-23/h5-18,27,34H,1-4H3
InChIKeyNUMYHWJBOHNJNS-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.17
Rot. Bonds5

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

4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2841691) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID2841691
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2cccc(O)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H28N4O3/c1-19-25(28(35)32(30(19)3)22-13-7-5-8-14-22)27(21-12-11-17-24(34)18-21)26-20(2)31(4)33(29(26)36)23-15-9-6-10-16-23/h5-18,27,34H,1-4H3
InChIKeyNUMYHWJBOHNJNS-UHFFFAOYSA-N
XLogP4.17
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2841691) is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(C(c2cccc(O)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is NUMYHWJBOHNJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-19-25(28(35)32(30(19)3)22-13-7-5-8-14-22)27(21-12-11-17-24(34)18-21)26-20(2)31(4)33(29(26)36)23-15-9-6-10-16-23/h5-18,27,34H,1-4H3.
What are the key properties of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 480.57 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(3-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2841691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).