2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate

C19H26FN3O3 — CID 167448397

IUPAC2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate
SMILESCc1n[nH]c(C)c1CCCOc1cc(C(=O)OCCN(C)C)ccc1F
InChIInChI=1S/C19H26FN3O3/c1-13-16(14(2)22-21-13)6-5-10-25-18-12-15(7-8-17(18)20)19(24)26-11-9-23(3)4/h7-8,12H,5-6,9-11H2,1-4H3,(H,21,22)
InChIKeyJMJVUILLPOQPMN-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.90
Rot. Bonds9

About 2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate

2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate (PubChem CID 167448397) has the molecular formula C19H26FN3O3 and a molecular weight of 363.43 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate
PubChem CID167448397
Molecular FormulaC19H26FN3O3
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC Name2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate
SMILESCc1n[nH]c(C)c1CCCOc1cc(C(=O)OCCN(C)C)ccc1F
InChIInChI=1S/C19H26FN3O3/c1-13-16(14(2)22-21-13)6-5-10-25-18-12-15(7-8-17(18)20)19(24)26-11-9-23(3)4/h7-8,12H,5-6,9-11H2,1-4H3,(H,21,22)
InChIKeyJMJVUILLPOQPMN-UHFFFAOYSA-N
XLogP2.90
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate
CID 170372202
[3-[2-(dimethylamino)ethoxy]-4-fluorobenzoyl]carbamic acid
CID 140993203
2-(dimethylamino)ethyl 3,4-dimethoxybenzoate
CID 936334
3-[3-(3,5-diethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid
CID 139507741
ethyl 3-[2-(dimethylamino)ethoxy]-4-hydroxybenzoate;hydrochloride
CID 23160711
3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid
CID 118886548
3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid
CID 158631534
bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 2-methoxybenzoate
CID 75441351
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4-trifluorobenzamide
CID 110717138
2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 3-bromo-2-fluorobenzoate
CID 99833477
N-[2-(2-fluorophenoxy)ethyl]-N,3,5-trimethyl-1H-pyrazole-4-carboxamide
CID 60958776

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate?
The IUPAC name of 2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate (CID 167448397) is 2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate is Cc1n[nH]c(C)c1CCCOc1cc(C(=O)OCCN(C)C)ccc1F.
What is the InChIKey of 2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate?
The InChIKey is JMJVUILLPOQPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O3/c1-13-16(14(2)22-21-13)6-5-10-25-18-12-15(7-8-17(18)20)19(24)26-11-9-23(3)4/h7-8,12H,5-6,9-11H2,1-4H3,(H,21,22).
What are the key properties of 2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate?
2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate has a molecular weight of 363.43 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate is sourced from PubChem (CID 167448397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).