ethane;5-(4-methoxy-3-methylphenyl)-N-[3-(1H-pyrazol-5-yl)propyl]-2,3-dihydro-1,3-oxazole-4-carboxamide

C22H34N4O3 — CID 176672776

IUPACethane;5-(4-methoxy-3-methylphenyl)-N-[3-(1H-pyrazol-5-yl)propyl]-2,3-dihydro-1,3-oxazole-4-carboxamide
SMILESCC.CC.COc1ccc(C2=C(C(=O)NCCCc3ccn[nH]3)NCO2)cc1C
InChIInChI=1S/C18H22N4O3.2C2H6/c1-12-10-13(5-6-15(12)24-2)17-16(20-11-25-17)18(23)19-8-3-4-14-7-9-21-22-14;2*1-2/h5-7,9-10,20H,3-4,8,11H2,1-2H3,(H,19,23)(H,21,22);2*1-2H3
InChIKeyLQGWOALLJRYZEW-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.77
Rot. Bonds7

About ethane;5-(4-methoxy-3-methylphenyl)-N-[3-(1H-pyrazol-5-yl)propyl]-2,3-dihydro-1,3-oxazole-4-carboxamide

ethane;5-(4-methoxy-3-methylphenyl)-N-[3-(1H-pyrazol-5-yl)propyl]-2,3-dihydro-1,3-oxazole-4-carboxamide (PubChem CID 176672776) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is ethane;5-(4-methoxy-3-methylphenyl)-N-[3-(1H-pyrazol-5-yl)propyl]-2,3-dihydro-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Nameethane;5-(4-methoxy-3-methylphenyl)-N-[3-(1H-pyrazol-5-yl)propyl]-2,3-dihydro-1,3-oxazole-4-carboxamide
PubChem CID176672776
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Nameethane;5-(4-methoxy-3-methylphenyl)-N-[3-(1H-pyrazol-5-yl)propyl]-2,3-dihydro-1,3-oxazole-4-carboxamide
SMILESCC.CC.COc1ccc(C2=C(C(=O)NCCCc3ccn[nH]3)NCO2)cc1C
InChIInChI=1S/C18H22N4O3.2C2H6/c1-12-10-13(5-6-15(12)24-2)17-16(20-11-25-17)18(23)19-8-3-4-14-7-9-21-22-14;2*1-2/h5-7,9-10,20H,3-4,8,11H2,1-2H3,(H,19,23)(H,21,22);2*1-2H3
InChIKeyLQGWOALLJRYZEW-UHFFFAOYSA-N
XLogP3.77
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[3-(5-fluoro-3-pyridinyl)propyl]-5-(4-methoxy-3-methylphenyl)-1,2-dihydropyridine-6-carboxamide
CID 176672711
4-[4-(aminomethyl)-2-methoxyphenoxy]-3-methoxy-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide;hydrochloride
CID 154921457
4-methyl-N-[2-(1H-pyrazol-5-yl)ethyl]benzamide
CID 110731764
2-(2-methoxy-5-methylphenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 60976765
N-[3-(5-fluoro-3-pyridinyl)propyl]-2-(4-methoxy-3-methylphenyl)furan-3-carboxamide
CID 176672613
N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]pyridine-4-carboxamide;hydrochloride
CID 110788069
N-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]pyridine-4-carboxamide;hydrochloride
CID 110789665
2-ethyl-N-[2-(1H-pyrazol-5-yl)ethyl]butanamide
CID 110731759
N-[2-(1H-pyrazol-5-yl)ethyl]pyridine-2-carboxamide
CID 110745166
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111388354
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(1H-pyrazol-5-yl)acetamide
CID 79004761
4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[3-(1H-pyrazol-5-yl)propyl]quinoline-7-carboxamide
CID 122431466

Frequently Asked Questions

What is the IUPAC name of ethane;5-(4-methoxy-3-methylphenyl)-N-[3-(1H-pyrazol-5-yl)propyl]-2,3-dihydro-1,3-oxazole-4-carboxamide?
The IUPAC name of ethane;5-(4-methoxy-3-methylphenyl)-N-[3-(1H-pyrazol-5-yl)propyl]-2,3-dihydro-1,3-oxazole-4-carboxamide (CID 176672776) is ethane;5-(4-methoxy-3-methylphenyl)-N-[3-(1H-pyrazol-5-yl)propyl]-2,3-dihydro-1,3-oxazole-4-carboxamide.
What is the SMILES notation for ethane;5-(4-methoxy-3-methylphenyl)-N-[3-(1H-pyrazol-5-yl)propyl]-2,3-dihydro-1,3-oxazole-4-carboxamide?
The canonical SMILES for ethane;5-(4-methoxy-3-methylphenyl)-N-[3-(1H-pyrazol-5-yl)propyl]-2,3-dihydro-1,3-oxazole-4-carboxamide is CC.CC.COc1ccc(C2=C(C(=O)NCCCc3ccn[nH]3)NCO2)cc1C.
What is the InChIKey of ethane;5-(4-methoxy-3-methylphenyl)-N-[3-(1H-pyrazol-5-yl)propyl]-2,3-dihydro-1,3-oxazole-4-carboxamide?
The InChIKey is LQGWOALLJRYZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.2C2H6/c1-12-10-13(5-6-15(12)24-2)17-16(20-11-25-17)18(23)19-8-3-4-14-7-9-21-22-14;2*1-2/h5-7,9-10,20H,3-4,8,11H2,1-2H3,(H,19,23)(H,21,22);2*1-2H3.
What are the key properties of ethane;5-(4-methoxy-3-methylphenyl)-N-[3-(1H-pyrazol-5-yl)propyl]-2,3-dihydro-1,3-oxazole-4-carboxamide?
ethane;5-(4-methoxy-3-methylphenyl)-N-[3-(1H-pyrazol-5-yl)propyl]-2,3-dihydro-1,3-oxazole-4-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(4-methoxy-3-methylphenyl)-N-[3-(1H-pyrazol-5-yl)propyl]-2,3-dihydro-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 176672776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).