1-[2-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]-3,5-dimethylpyrazole

C22H30N4O2 — CID 90813297

IUPAC1-[2-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(CCOCc2cccc(COCCn3nc(C)cc3C)c2)n1
InChIInChI=1S/C22H30N4O2/c1-17-12-19(3)25(23-17)8-10-27-15-21-6-5-7-22(14-21)16-28-11-9-26-20(4)13-18(2)24-26/h5-7,12-14H,8-11,15-16H2,1-4H3
InChIKeyAIZWBEMSVFMWEQ-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.75
Rot. Bonds10

About 1-[2-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]-3,5-dimethylpyrazole

1-[2-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]-3,5-dimethylpyrazole (PubChem CID 90813297) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[2-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[2-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]-3,5-dimethylpyrazole
PubChem CID90813297
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[2-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(CCOCc2cccc(COCCn3nc(C)cc3C)c2)n1
InChIInChI=1S/C22H30N4O2/c1-17-12-19(3)25(23-17)8-10-27-15-21-6-5-7-22(14-21)16-28-11-9-26-20(4)13-18(2)24-26/h5-7,12-14H,8-11,15-16H2,1-4H3
InChIKeyAIZWBEMSVFMWEQ-UHFFFAOYSA-N
XLogP3.75
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[2-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]-3,5-dimethylpyrazole (CID 90813297) is 1-[2-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[2-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[2-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]-3,5-dimethylpyrazole is Cc1cc(C)n(CCOCc2cccc(COCCn3nc(C)cc3C)c2)n1.
What is the InChIKey of 1-[2-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]-3,5-dimethylpyrazole?
The InChIKey is AIZWBEMSVFMWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-17-12-19(3)25(23-17)8-10-27-15-21-6-5-7-22(14-21)16-28-11-9-26-20(4)13-18(2)24-26/h5-7,12-14H,8-11,15-16H2,1-4H3.
What are the key properties of 1-[2-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]-3,5-dimethylpyrazole?
1-[2-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]-3,5-dimethylpyrazole has a molecular weight of 382.51 g/mol, XLogP of 3.75, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 90813297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).