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

C22H18Cl2N4O4 — CID 3710462

IUPAC[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 3,4-dichlorobenzoate
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C22H18Cl2N4O4/c1-10-17(20(29)27-25-10)19(18-11(2)26-28-21(18)30)12-3-6-14(7-4-12)32-22(31)13-5-8-15(23)16(24)9-13/h3-9,19H,1-2H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyAXGWZQGJHFIRPK-UHFFFAOYSA-N
MW473.32 g/mol
LogP4.04
Rot. Bonds5

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

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 3,4-dichlorobenzoate (PubChem CID 3710462) has the molecular formula C22H18Cl2N4O4 and a molecular weight of 473.32 g/mol. Its IUPAC name is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 3,4-dichlorobenzoate
PubChem CID3710462
Molecular FormulaC22H18Cl2N4O4
Molecular Weight473.32 g/mol
Exact Mass472.07
IUPAC Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 3,4-dichlorobenzoate
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C22H18Cl2N4O4/c1-10-17(20(29)27-25-10)19(18-11(2)26-28-21(18)30)12-3-6-14(7-4-12)32-22(31)13-5-8-15(23)16(24)9-13/h3-9,19H,1-2H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyAXGWZQGJHFIRPK-UHFFFAOYSA-N
XLogP4.04
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-carbonochloridoylphenyl) 3,4-dichlorobenzoate
CID 91679824
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 2916065
4-[(4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3154664
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzoate
CID 3148086
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-fluorobenzoate
CID 4298433
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-bromobenzoate;hydrochloride
CID 163329174
4-[(3-chloro-4-hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3154675
(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
CID 118425827
4-[[4-(dimethylamino)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride
CID 163325546
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate
CID 2921851
[4-(3,4-dichlorobenzoyl)phenyl] acetate
CID 24723041
bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
CID 91739884

Frequently Asked Questions

What is the IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 3,4-dichlorobenzoate?
The IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 3,4-dichlorobenzoate (CID 3710462) is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 3,4-dichlorobenzoate?
The canonical SMILES for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 3,4-dichlorobenzoate is Cc1[nH][nH]c(=O)c1C(c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 3,4-dichlorobenzoate?
The InChIKey is AXGWZQGJHFIRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O4/c1-10-17(20(29)27-25-10)19(18-11(2)26-28-21(18)30)12-3-6-14(7-4-12)32-22(31)13-5-8-15(23)16(24)9-13/h3-9,19H,1-2H3,(H2,25,27,29)(H2,26,28,30).
What are the key properties of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 3,4-dichlorobenzoate?
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 3,4-dichlorobenzoate has a molecular weight of 473.32 g/mol, XLogP of 4.04, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 3710462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).