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

C27H22ClIN4O3 — CID 50883477

IUPAC4-[(5-chloro-2-hydroxy-3-iodophenyl)-(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)cc(I)c1O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C27H22ClIN4O3/c1-15-22(26(35)32(30-15)18-9-5-3-6-10-18)24(20-13-17(28)14-21(29)25(20)34)23-16(2)31-33(27(23)36)19-11-7-4-8-12-19/h3-14,24,30-31,34H,1-2H3
InChIKeyBWBNTFQLCNXJOG-UHFFFAOYSA-N
MW612.86 g/mol
LogP5.41
Rot. Bonds5

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

4-[(5-chloro-2-hydroxy-3-iodophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 50883477) has the molecular formula C27H22ClIN4O3 and a molecular weight of 612.86 g/mol. Its IUPAC name is 4-[(5-chloro-2-hydroxy-3-iodophenyl)-(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-hydroxy-3-iodophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID50883477
Molecular FormulaC27H22ClIN4O3
Molecular Weight612.86 g/mol
Exact Mass612.04
IUPAC Name4-[(5-chloro-2-hydroxy-3-iodophenyl)-(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)cc(I)c1O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C27H22ClIN4O3/c1-15-22(26(35)32(30-15)18-9-5-3-6-10-18)24(20-13-17(28)14-21(29)25(20)34)23-16(2)31-33(27(23)36)19-11-7-4-8-12-19/h3-14,24,30-31,34H,1-2H3
InChIKeyBWBNTFQLCNXJOG-UHFFFAOYSA-N
XLogP5.41
TPSA95.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.86
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-hydroxy-3-iodophenyl)-(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-hydroxy-3-iodophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 50883477) is 4-[(5-chloro-2-hydroxy-3-iodophenyl)-(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-hydroxy-3-iodophenyl)-(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-hydroxy-3-iodophenyl)-(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)cc(I)c1O)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(5-chloro-2-hydroxy-3-iodophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is BWBNTFQLCNXJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClIN4O3/c1-15-22(26(35)32(30-15)18-9-5-3-6-10-18)24(20-13-17(28)14-21(29)25(20)34)23-16(2)31-33(27(23)36)19-11-7-4-8-12-19/h3-14,24,30-31,34H,1-2H3.
What are the key properties of 4-[(5-chloro-2-hydroxy-3-iodophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(5-chloro-2-hydroxy-3-iodophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 612.86 g/mol, XLogP of 5.41, 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-hydroxy-3-iodophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 50883477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).