[1-(3,4-dichlorophenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate

C21H20Cl2N2O4 — CID 42728247

IUPAC[1-(3,4-dichlorophenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate
SMILESCCCc1cc(OC(=O)c2cc(OC)cc(OC)c2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C21H20Cl2N2O4/c1-4-5-14-10-20(25(24-14)15-6-7-18(22)19(23)11-15)29-21(26)13-8-16(27-2)12-17(9-13)28-3/h6-12H,4-5H2,1-3H3
InChIKeyWYBXACOXINNJHY-UHFFFAOYSA-N
MW435.31 g/mol
LogP5.37
Rot. Bonds7

About [1-(3,4-dichlorophenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate

[1-(3,4-dichlorophenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate (PubChem CID 42728247) has the molecular formula C21H20Cl2N2O4 and a molecular weight of 435.31 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate
PubChem CID42728247
Molecular FormulaC21H20Cl2N2O4
Molecular Weight435.31 g/mol
Exact Mass434.08
IUPAC Name[1-(3,4-dichlorophenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate
SMILESCCCc1cc(OC(=O)c2cc(OC)cc(OC)c2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C21H20Cl2N2O4/c1-4-5-14-10-20(25(24-14)15-6-7-18(22)19(23)11-15)29-21(26)13-8-16(27-2)12-17(9-13)28-3/h6-12H,4-5H2,1-3H3
InChIKeyWYBXACOXINNJHY-UHFFFAOYSA-N
XLogP5.37
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.31
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-methylphenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate
CID 1061772
[1-(3,4-dichlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] benzoate
CID 1061709
[3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 3,5-dimethoxybenzoate
CID 42727344
[1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 4-ethylbenzoate
CID 42727023
[1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate
CID 42727021
[1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] benzoate
CID 1061693
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] benzoate
CID 770808
[1-(2,4-dimethylphenyl)-3-propylpyrazol-5-yl] 4-methylbenzoate
CID 770801
[1-(2,4-dimethylphenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate
CID 1061666
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] 4-fluorobenzoate
CID 42727427
[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate
CID 42727372
[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate
CID 42727061

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorophenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate?
The IUPAC name of [1-(3,4-dichlorophenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate (CID 42728247) is [1-(3,4-dichlorophenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [1-(3,4-dichlorophenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate?
The canonical SMILES for [1-(3,4-dichlorophenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate is CCCc1cc(OC(=O)c2cc(OC)cc(OC)c2)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of [1-(3,4-dichlorophenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate?
The InChIKey is WYBXACOXINNJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O4/c1-4-5-14-10-20(25(24-14)15-6-7-18(22)19(23)11-15)29-21(26)13-8-16(27-2)12-17(9-13)28-3/h6-12H,4-5H2,1-3H3.
What are the key properties of [1-(3,4-dichlorophenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate?
[1-(3,4-dichlorophenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate has a molecular weight of 435.31 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 42728247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).