[4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate

C35H29FN4O5 — CID 4559759

IUPAC[4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate
SMILESCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccccc1F
InChIInChI=1S/C35H29FN4O5/c1-21-30(33(41)39(37-21)24-12-6-4-7-13-24)32(31-22(2)38-40(34(31)42)25-14-8-5-9-15-25)23-18-19-28(29(20-23)44-3)45-35(43)26-16-10-11-17-27(26)36/h4-20,32,37-38H,1-3H3
InChIKeyGDVDESVSKLYEEY-UHFFFAOYSA-N
MW604.64 g/mol
LogP5.81
Rot. Bonds8

About [4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate

[4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate (PubChem CID 4559759) has the molecular formula C35H29FN4O5 and a molecular weight of 604.64 g/mol. Its IUPAC name is [4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate
PubChem CID4559759
Molecular FormulaC35H29FN4O5
Molecular Weight604.64 g/mol
Exact Mass604.21
IUPAC Name[4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate
SMILESCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccccc1F
InChIInChI=1S/C35H29FN4O5/c1-21-30(33(41)39(37-21)24-12-6-4-7-13-24)32(31-22(2)38-40(34(31)42)25-14-8-5-9-15-25)23-18-19-28(29(20-23)44-3)45-35(43)26-16-10-11-17-27(26)36/h4-20,32,37-38H,1-3H3
InChIKeyGDVDESVSKLYEEY-UHFFFAOYSA-N
XLogP5.81
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.64
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 50888303
3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 50884995
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzoate
CID 3148086
4-[(4-hydroxy-3-methoxy-5-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50884022
4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 132563812
4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50884711
4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 132966717
4-[[4-(diethoxymethyl)phenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229969
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 2916065
4-[(3-iodophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50884104
2-(2-chlorophenyl)-4-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 50888957
4-[(3-bromo-4-fluorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 132966713

Frequently Asked Questions

What is the IUPAC name of [4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate?
The IUPAC name of [4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate (CID 4559759) is [4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate is COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccccc1F.
What is the InChIKey of [4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate?
The InChIKey is GDVDESVSKLYEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN4O5/c1-21-30(33(41)39(37-21)24-12-6-4-7-13-24)32(31-22(2)38-40(34(31)42)25-14-8-5-9-15-25)23-18-19-28(29(20-23)44-3)45-35(43)26-16-10-11-17-27(26)36/h4-20,32,37-38H,1-3H3.
What are the key properties of [4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate?
[4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate has a molecular weight of 604.64 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate is sourced from PubChem (CID 4559759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).