4-[1-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-prop-2-ynyl-1H-pyrrole-2-carboxamide

C21H19N3O3 — CID 89227015

IUPAC4-[1-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
SMILESC#CCNC(=O)c1cc(C(=C)c2c(-c3ccc(OC)cc3)noc2C)c[nH]1
InChIInChI=1S/C21H19N3O3/c1-5-10-22-21(25)18-11-16(12-23-18)13(2)19-14(3)27-24-20(19)15-6-8-17(26-4)9-7-15/h1,6-9,11-12,23H,2,10H2,3-4H3,(H,22,25)
InChIKeyDCOYEWHKEHVKOF-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.41
Rot. Bonds6

About 4-[1-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-prop-2-ynyl-1H-pyrrole-2-carboxamide

4-[1-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-prop-2-ynyl-1H-pyrrole-2-carboxamide (PubChem CID 89227015) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[1-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-prop-2-ynyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[1-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
PubChem CID89227015
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name4-[1-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
SMILESC#CCNC(=O)c1cc(C(=C)c2c(-c3ccc(OC)cc3)noc2C)c[nH]1
InChIInChI=1S/C21H19N3O3/c1-5-10-22-21(25)18-11-16(12-23-18)13(2)19-14(3)27-24-20(19)15-6-8-17(26-4)9-7-15/h1,6-9,11-12,23H,2,10H2,3-4H3,(H,22,25)
InChIKeyDCOYEWHKEHVKOF-UHFFFAOYSA-N
XLogP3.41
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]-(1H-pyrrol-3-yl)methanone
CID 141166162
4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide
CID 90977693
N-[2-[(4-methoxybenzoyl)amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 60532703
3-(4-bromophenyl)-N-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805521
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[5-[1-(pyridin-2-ylmethylamino)ethenyl]-1H-pyrrol-3-yl]methanone
CID 143434094
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 35997682
1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone
CID 143434093
N-[1-(4-methoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 17330097
N'-(4-bromo-1H-pyrrole-2-carbonyl)-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 31597486
4-[4-(4-methoxyphenyl)-1,2-oxazol-3-yl]-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 135527075
N-benzyl-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide
CID 3754901
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-indole-2-carboxamide
CID 91775860

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-prop-2-ynyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[1-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-prop-2-ynyl-1H-pyrrole-2-carboxamide (CID 89227015) is 4-[1-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-prop-2-ynyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[1-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-prop-2-ynyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[1-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-prop-2-ynyl-1H-pyrrole-2-carboxamide is C#CCNC(=O)c1cc(C(=C)c2c(-c3ccc(OC)cc3)noc2C)c[nH]1.
What is the InChIKey of 4-[1-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-prop-2-ynyl-1H-pyrrole-2-carboxamide?
The InChIKey is DCOYEWHKEHVKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-5-10-22-21(25)18-11-16(12-23-18)13(2)19-14(3)27-24-20(19)15-6-8-17(26-4)9-7-15/h1,6-9,11-12,23H,2,10H2,3-4H3,(H,22,25).
What are the key properties of 4-[1-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-prop-2-ynyl-1H-pyrrole-2-carboxamide?
4-[1-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-prop-2-ynyl-1H-pyrrole-2-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-prop-2-ynyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 89227015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).