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

C27H24N4O3 — CID 3477830

IUPAC4-[(3-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C27H24N4O3/c1-17-23(26(33)30(28-17)20-11-5-3-6-12-20)25(19-10-9-15-22(32)16-19)24-18(2)29-31(27(24)34)21-13-7-4-8-14-21/h3-16,25,28-29,32H,1-2H3
InChIKeyVNFVEIVQZKEPFW-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.15
Rot. Bonds5

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

4-[(3-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 3477830) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-[(3-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID3477830
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name4-[(3-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C27H24N4O3/c1-17-23(26(33)30(28-17)20-11-5-3-6-12-20)25(19-10-9-15-22(32)16-19)24-18(2)29-31(27(24)34)21-13-7-4-8-14-21/h3-16,25,28-29,32H,1-2H3
InChIKeyVNFVEIVQZKEPFW-UHFFFAOYSA-N
XLogP4.15
TPSA95.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2841659
4,4'-[(4-hydroxyphenyl)methylene]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
CID 2841674
4,4'-[(2-hydroxy-3-methoxyphenyl)methylene]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)
CID 2885461
4,4'-[(4-hydroxy-3-nitrophenyl)methylene]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)
CID 2918507
2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl](3-hydroxyphenyl)methyl]-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 3099947
4-[(3,4-dimethoxyphenyl)(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-phenyl-1H-pyrazol-5-ol
CID 3118982
4-[(5-chloro-2-hydroxyphenyl)(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-phenyl-1H-pyrazol-5-ol
CID 3126509
4,4'-[(3-ethoxy-4-hydroxyphenyl)methanediyl]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)
CID 3130773
2-(3,4-dimethylphenyl)-4-{[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl](3-hydroxyphenyl)methyl}-5-methyl-4H-pyrazol-3-one
CID 3252210
4-[bis(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid
CID 4390439
2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl](3-hydroxyphenyl)methyl]-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 11837938
4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(3-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 2841691

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxyphenyl)-(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-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 3477830) is 4-[(3-hydroxyphenyl)-(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-hydroxyphenyl)-(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-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(3-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is VNFVEIVQZKEPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-17-23(26(33)30(28-17)20-11-5-3-6-12-20)25(19-10-9-15-22(32)16-19)24-18(2)29-31(27(24)34)21-13-7-4-8-14-21/h3-16,25,28-29,32H,1-2H3.
What are the key properties of 4-[(3-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(3-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 452.51 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3477830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).