[3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-fluorobenzoate

C22H19FN4O4 — CID 3937041

IUPAC[3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-fluorobenzoate
SMILESCc1[nH][nH]c(=O)c1C(c1cccc(OC(=O)c2ccccc2F)c1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C22H19FN4O4/c1-11-17(20(28)26-24-11)19(18-12(2)25-27-21(18)29)13-6-5-7-14(10-13)31-22(30)15-8-3-4-9-16(15)23/h3-10,19H,1-2H3,(H2,24,26,28)(H2,25,27,29)
InChIKeyZBYPHMXRUCVJTM-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.87
Rot. Bonds5

About [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-fluorobenzoate

[3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-fluorobenzoate (PubChem CID 3937041) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-fluorobenzoate
PubChem CID3937041
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC Name[3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-fluorobenzoate
SMILESCc1[nH][nH]c(=O)c1C(c1cccc(OC(=O)c2ccccc2F)c1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C22H19FN4O4/c1-11-17(20(28)26-24-11)19(18-12(2)25-27-21(18)29)13-6-5-7-14(10-13)31-22(30)15-8-3-4-9-16(15)23/h3-10,19H,1-2H3,(H2,24,26,28)(H2,25,27,29)
InChIKeyZBYPHMXRUCVJTM-UHFFFAOYSA-N
XLogP2.87
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-fluorobenzoate (CID 3937041) is [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-fluorobenzoate is Cc1[nH][nH]c(=O)c1C(c1cccc(OC(=O)c2ccccc2F)c1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-fluorobenzoate?
The InChIKey is ZBYPHMXRUCVJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4/c1-11-17(20(28)26-24-11)19(18-12(2)25-27-21(18)29)13-6-5-7-14(10-13)31-22(30)15-8-3-4-9-16(15)23/h3-10,19H,1-2H3,(H2,24,26,28)(H2,25,27,29).
What are the key properties of [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-fluorobenzoate?
[3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-fluorobenzoate has a molecular weight of 422.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 3937041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).