methyl 1-(3-amino-3-oxoprop-1-ynyl)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate

C20H14BrN3O5 — CID 57464420

IUPACmethyl 1-(3-amino-3-oxoprop-1-ynyl)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2c(-c3ccc(Br)cc3)noc2C)cn1C#CC(N)=O
InChIInChI=1S/C20H14BrN3O5/c1-11-17(18(23-29-11)12-3-5-14(21)6-4-12)19(26)13-9-15(20(27)28-2)24(10-13)8-7-16(22)25/h3-6,9-10H,1-2H3,(H2,22,25)
InChIKeyLESAXIFBZSSYCD-UHFFFAOYSA-N
MW456.25 g/mol
LogP2.53
Rot. Bonds4

About methyl 1-(3-amino-3-oxoprop-1-ynyl)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate

methyl 1-(3-amino-3-oxoprop-1-ynyl)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate (PubChem CID 57464420) has the molecular formula C20H14BrN3O5 and a molecular weight of 456.25 g/mol. Its IUPAC name is methyl 1-(3-amino-3-oxoprop-1-ynyl)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-amino-3-oxoprop-1-ynyl)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate
PubChem CID57464420
Molecular FormulaC20H14BrN3O5
Molecular Weight456.25 g/mol
Exact Mass455.01
IUPAC Namemethyl 1-(3-amino-3-oxoprop-1-ynyl)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2c(-c3ccc(Br)cc3)noc2C)cn1C#CC(N)=O
InChIInChI=1S/C20H14BrN3O5/c1-11-17(18(23-29-11)12-3-5-14(21)6-4-12)19(26)13-9-15(20(27)28-2)24(10-13)8-7-16(22)25/h3-6,9-10H,1-2H3,(H2,22,25)
InChIKeyLESAXIFBZSSYCD-UHFFFAOYSA-N
XLogP2.53
TPSA117.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-amino-3-oxoprop-1-ynyl)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-(3-amino-3-oxoprop-1-ynyl)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate (CID 57464420) is methyl 1-(3-amino-3-oxoprop-1-ynyl)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(3-amino-3-oxoprop-1-ynyl)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(3-amino-3-oxoprop-1-ynyl)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate is COC(=O)c1cc(C(=O)c2c(-c3ccc(Br)cc3)noc2C)cn1C#CC(N)=O.
What is the InChIKey of methyl 1-(3-amino-3-oxoprop-1-ynyl)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate?
The InChIKey is LESAXIFBZSSYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O5/c1-11-17(18(23-29-11)12-3-5-14(21)6-4-12)19(26)13-9-15(20(27)28-2)24(10-13)8-7-16(22)25/h3-6,9-10H,1-2H3,(H2,22,25).
What are the key properties of methyl 1-(3-amino-3-oxoprop-1-ynyl)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate?
methyl 1-(3-amino-3-oxoprop-1-ynyl)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate has a molecular weight of 456.25 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-amino-3-oxoprop-1-ynyl)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate is sourced from PubChem (CID 57464420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).