N-[3,5-bis(ethoxymethyl)phenyl]-5-(4-pyrazol-1-ylphenyl)-1,3-oxazol-2-amine

C24H26N4O3 — CID 122444679

IUPACN-[3,5-bis(ethoxymethyl)phenyl]-5-(4-pyrazol-1-ylphenyl)-1,3-oxazol-2-amine
SMILESCCOCc1cc(COCC)cc(Nc2ncc(-c3ccc(-n4cccn4)cc3)o2)c1
InChIInChI=1S/C24H26N4O3/c1-3-29-16-18-12-19(17-30-4-2)14-21(13-18)27-24-25-15-23(31-24)20-6-8-22(9-7-20)28-11-5-10-26-28/h5-15H,3-4,16-17H2,1-2H3,(H,25,27)
InChIKeyQRSGFQDESJIFLU-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.34
Rot. Bonds10

About N-[3,5-bis(ethoxymethyl)phenyl]-5-(4-pyrazol-1-ylphenyl)-1,3-oxazol-2-amine

N-[3,5-bis(ethoxymethyl)phenyl]-5-(4-pyrazol-1-ylphenyl)-1,3-oxazol-2-amine (PubChem CID 122444679) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[3,5-bis(ethoxymethyl)phenyl]-5-(4-pyrazol-1-ylphenyl)-1,3-oxazol-2-amine.

Molecular Properties

Compound NameN-[3,5-bis(ethoxymethyl)phenyl]-5-(4-pyrazol-1-ylphenyl)-1,3-oxazol-2-amine
PubChem CID122444679
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-[3,5-bis(ethoxymethyl)phenyl]-5-(4-pyrazol-1-ylphenyl)-1,3-oxazol-2-amine
SMILESCCOCc1cc(COCC)cc(Nc2ncc(-c3ccc(-n4cccn4)cc3)o2)c1
InChIInChI=1S/C24H26N4O3/c1-3-29-16-18-12-19(17-30-4-2)14-21(13-18)27-24-25-15-23(31-24)20-6-8-22(9-7-20)28-11-5-10-26-28/h5-15H,3-4,16-17H2,1-2H3,(H,25,27)
InChIKeyQRSGFQDESJIFLU-UHFFFAOYSA-N
XLogP5.34
TPSA74.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(ethoxymethyl)phenyl]-5-(4-pyrazol-1-ylphenyl)-1,3-oxazol-2-amine?
The IUPAC name of N-[3,5-bis(ethoxymethyl)phenyl]-5-(4-pyrazol-1-ylphenyl)-1,3-oxazol-2-amine (CID 122444679) is N-[3,5-bis(ethoxymethyl)phenyl]-5-(4-pyrazol-1-ylphenyl)-1,3-oxazol-2-amine.
What is the SMILES notation for N-[3,5-bis(ethoxymethyl)phenyl]-5-(4-pyrazol-1-ylphenyl)-1,3-oxazol-2-amine?
The canonical SMILES for N-[3,5-bis(ethoxymethyl)phenyl]-5-(4-pyrazol-1-ylphenyl)-1,3-oxazol-2-amine is CCOCc1cc(COCC)cc(Nc2ncc(-c3ccc(-n4cccn4)cc3)o2)c1.
What is the InChIKey of N-[3,5-bis(ethoxymethyl)phenyl]-5-(4-pyrazol-1-ylphenyl)-1,3-oxazol-2-amine?
The InChIKey is QRSGFQDESJIFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-3-29-16-18-12-19(17-30-4-2)14-21(13-18)27-24-25-15-23(31-24)20-6-8-22(9-7-20)28-11-5-10-26-28/h5-15H,3-4,16-17H2,1-2H3,(H,25,27).
What are the key properties of N-[3,5-bis(ethoxymethyl)phenyl]-5-(4-pyrazol-1-ylphenyl)-1,3-oxazol-2-amine?
N-[3,5-bis(ethoxymethyl)phenyl]-5-(4-pyrazol-1-ylphenyl)-1,3-oxazol-2-amine has a molecular weight of 418.50 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(ethoxymethyl)phenyl]-5-(4-pyrazol-1-ylphenyl)-1,3-oxazol-2-amine is sourced from PubChem (CID 122444679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).