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

C27H23ClN4O3 — CID 3126509

IUPAC4-[(5-chloro-2-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(c1cc(Cl)ccc1O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C27H23ClN4O3/c1-16-23(26(34)31(29-16)19-9-5-3-6-10-19)25(21-15-18(28)13-14-22(21)33)24-17(2)30-32(27(24)35)20-11-7-4-8-12-20/h3-15,25,29-30,33H,1-2H3
InChIKeyVUGBABCGXFDDSL-UHFFFAOYSA-N
MW486.96 g/mol
LogP4.80
Rot. Bonds5

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

4-[(5-chloro-2-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 3126509) has the molecular formula C27H23ClN4O3 and a molecular weight of 486.96 g/mol. Its IUPAC name is 4-[(5-chloro-2-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(5-chloro-2-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID3126509
Molecular FormulaC27H23ClN4O3
Molecular Weight486.96 g/mol
Exact Mass486.15
IUPAC Name4-[(5-chloro-2-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(c1cc(Cl)ccc1O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C27H23ClN4O3/c1-16-23(26(34)31(29-16)19-9-5-3-6-10-19)25(21-15-18(28)13-14-22(21)33)24-17(2)30-32(27(24)35)20-11-7-4-8-12-20/h3-15,25,29-30,33H,1-2H3
InChIKeyVUGBABCGXFDDSL-UHFFFAOYSA-N
XLogP4.80
TPSA95.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-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-[(5-chloro-2-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 3126509) is 4-[(5-chloro-2-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-[(5-chloro-2-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-[(5-chloro-2-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(c1cc(Cl)ccc1O)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(5-chloro-2-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is VUGBABCGXFDDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O3/c1-16-23(26(34)31(29-16)19-9-5-3-6-10-19)25(21-15-18(28)13-14-22(21)33)24-17(2)30-32(27(24)35)20-11-7-4-8-12-20/h3-15,25,29-30,33H,1-2H3.
What are the key properties of 4-[(5-chloro-2-hydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(5-chloro-2-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 486.96 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-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 3126509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).