N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-1,2-oxazole-5-carboxamide

C16H16N4O3 — CID 91386336

IUPACN-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-1,2-oxazole-5-carboxamide
SMILESCn1cc(-c2cccc(OCCNC(=O)c3ccno3)c2)cn1
InChIInChI=1S/C16H16N4O3/c1-20-11-13(10-18-20)12-3-2-4-14(9-12)22-8-7-17-16(21)15-5-6-19-23-15/h2-6,9-11H,7-8H2,1H3,(H,17,21)
InChIKeyXMWNFMVQXQNXBP-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.88
Rot. Bonds6

About N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-1,2-oxazole-5-carboxamide

N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-1,2-oxazole-5-carboxamide (PubChem CID 91386336) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-1,2-oxazole-5-carboxamide
PubChem CID91386336
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC NameN-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-1,2-oxazole-5-carboxamide
SMILESCn1cc(-c2cccc(OCCNC(=O)c3ccno3)c2)cn1
InChIInChI=1S/C16H16N4O3/c1-20-11-13(10-18-20)12-3-2-4-14(9-12)22-8-7-17-16(21)15-5-6-19-23-15/h2-6,9-11H,7-8H2,1H3,(H,17,21)
InChIKeyXMWNFMVQXQNXBP-UHFFFAOYSA-N
XLogP1.88
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
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 N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-1,2-oxazole-5-carboxamide (CID 91386336) is N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-1,2-oxazole-5-carboxamide is Cn1cc(-c2cccc(OCCNC(=O)c3ccno3)c2)cn1.
What is the InChIKey of N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-1,2-oxazole-5-carboxamide?
The InChIKey is XMWNFMVQXQNXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-20-11-13(10-18-20)12-3-2-4-14(9-12)22-8-7-17-16(21)15-5-6-19-23-15/h2-6,9-11H,7-8H2,1H3,(H,17,21).
What are the key properties of N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-1,2-oxazole-5-carboxamide?
N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-1,2-oxazole-5-carboxamide has a molecular weight of 312.33 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 91386336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).