2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate

C16H20N2O4 — CID 55426024

IUPAC2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate
SMILESCCCOc1ccc(OCCOC(=O)c2cnn(C)c2)cc1
InChIInChI=1S/C16H20N2O4/c1-3-8-20-14-4-6-15(7-5-14)21-9-10-22-16(19)13-11-17-18(2)12-13/h4-7,11-12H,3,8-10H2,1-2H3
InChIKeyDTZJWRJOZBKEBW-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.44
Rot. Bonds8

About 2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate

2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate (PubChem CID 55426024) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate
PubChem CID55426024
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate
SMILESCCCOc1ccc(OCCOC(=O)c2cnn(C)c2)cc1
InChIInChI=1S/C16H20N2O4/c1-3-8-20-14-4-6-15(7-5-14)21-9-10-22-16(19)13-11-17-18(2)12-13/h4-7,11-12H,3,8-10H2,1-2H3
InChIKeyDTZJWRJOZBKEBW-UHFFFAOYSA-N
XLogP2.44
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate
CID 55425736
2-[(5-bromo-3-pyridinyl)oxy]ethyl 1-methylpyrazole-4-carboxylate
CID 71969412
ethyl 1-[2-(4-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81498880
[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
CID 45351914
propyl 4-butoxybenzoate
CID 43389566
[2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 55425856
[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate
CID 51569990
4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840
1-(1-methylpyrazol-4-yl)-3-propoxypropan-1-one
CID 105082295
4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid
CID 95732758
(4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate
CID 55425804

Frequently Asked Questions

What is the IUPAC name of 2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate?
The IUPAC name of 2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate (CID 55426024) is 2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for 2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate?
The canonical SMILES for 2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate is CCCOc1ccc(OCCOC(=O)c2cnn(C)c2)cc1.
What is the InChIKey of 2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate?
The InChIKey is DTZJWRJOZBKEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-3-8-20-14-4-6-15(7-5-14)21-9-10-22-16(19)13-11-17-18(2)12-13/h4-7,11-12H,3,8-10H2,1-2H3.
What are the key properties of 2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate?
2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 55426024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).