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

C32H27ClN4O3 — CID 50887138

IUPAC4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]-(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(c1ccc(-c2cccc(Cl)c2C)o1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C32H27ClN4O3/c1-19-24(15-10-16-25(19)33)26-17-18-27(40-26)30(28-20(2)34-36(31(28)38)22-11-6-4-7-12-22)29-21(3)35-37(32(29)39)23-13-8-5-9-14-23/h4-18,30,34-35H,1-3H3
InChIKeyWAHQASQZPCZZPE-UHFFFAOYSA-N
MW551.05 g/mol
LogP6.66
Rot. Bonds6

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

4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 50887138) has the molecular formula C32H27ClN4O3 and a molecular weight of 551.05 g/mol. Its IUPAC name is 4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID50887138
Molecular FormulaC32H27ClN4O3
Molecular Weight551.05 g/mol
Exact Mass550.18
IUPAC Name4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]-(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(c1ccc(-c2cccc(Cl)c2C)o1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C32H27ClN4O3/c1-19-24(15-10-16-25(19)33)26-17-18-27(40-26)30(28-20(2)34-36(31(28)38)22-11-6-4-7-12-22)29-21(3)35-37(32(29)39)23-13-8-5-9-14-23/h4-18,30,34-35H,1-3H3
InChIKeyWAHQASQZPCZZPE-UHFFFAOYSA-N
XLogP6.66
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.05
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]-(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-(3-chloro-2-methylphenyl)furan-2-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 50887138) is 4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]-(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-(3-chloro-2-methylphenyl)furan-2-yl]-(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-(3-chloro-2-methylphenyl)furan-2-yl]-(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(c1ccc(-c2cccc(Cl)c2C)o1)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is WAHQASQZPCZZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN4O3/c1-19-24(15-10-16-25(19)33)26-17-18-27(40-26)30(28-20(2)34-36(31(28)38)22-11-6-4-7-12-22)29-21(3)35-37(32(29)39)23-13-8-5-9-14-23/h4-18,30,34-35H,1-3H3.
What are the key properties of 4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 551.05 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 50887138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).