[1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate

C21H21FN2O4 — CID 42727021

IUPAC[1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate
SMILESCCCc1cc(OC(=O)c2ccc(OC)cc2OC)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H21FN2O4/c1-4-5-15-12-20(24(23-15)16-8-6-14(22)7-9-16)28-21(25)18-11-10-17(26-2)13-19(18)27-3/h6-13H,4-5H2,1-3H3
InChIKeyBDMKLXDRXFYZDU-UHFFFAOYSA-N
MW384.41 g/mol
LogP4.20
Rot. Bonds7

About [1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate

[1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate (PubChem CID 42727021) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate
PubChem CID42727021
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name[1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate
SMILESCCCc1cc(OC(=O)c2ccc(OC)cc2OC)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H21FN2O4/c1-4-5-15-12-20(24(23-15)16-8-6-14(22)7-9-16)28-21(25)18-11-10-17(26-2)13-19(18)27-3/h6-13H,4-5H2,1-3H3
InChIKeyBDMKLXDRXFYZDU-UHFFFAOYSA-N
XLogP4.20
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,4-dimethylphenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate
CID 1061666
[1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 4-ethylbenzoate
CID 42727023
[3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 2,4-dimethoxybenzoate
CID 42727348
[1-(4-methylphenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate
CID 1061772
[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate
CID 42727372
[1-(3,4-dichlorophenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate
CID 42728247
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] 4-fluorobenzoate
CID 42727427
(2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937070
(2-chlorophenyl) 2,4-dimethoxybenzoate
CID 2366254
diethyl 4-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1256072
(4-acetyloxyphenyl) 2,4-dimethoxybenzoate
CID 59769025
[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
CID 89364818

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate?
The IUPAC name of [1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate (CID 42727021) is [1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate?
The canonical SMILES for [1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate is CCCc1cc(OC(=O)c2ccc(OC)cc2OC)n(-c2ccc(F)cc2)n1.
What is the InChIKey of [1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate?
The InChIKey is BDMKLXDRXFYZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-4-5-15-12-20(24(23-15)16-8-6-14(22)7-9-16)28-21(25)18-11-10-17(26-2)13-19(18)27-3/h6-13H,4-5H2,1-3H3.
What are the key properties of [1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate?
[1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate has a molecular weight of 384.41 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 42727021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).