methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate

C20H13ClN4O3 — CID 168548744

IUPACmethyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(-c2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C20H13ClN4O3/c1-27-20(26)18-17(23)12(9-22)10-25(18)14-4-2-3-11(7-14)19-24-15-8-13(21)5-6-16(15)28-19/h2-8,10H,23H2,1H3
InChIKeyPKRYRNGKBJHSSK-UHFFFAOYSA-N
MW392.80 g/mol
LogP4.18
Rot. Bonds3

About methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168548744) has the molecular formula C20H13ClN4O3 and a molecular weight of 392.80 g/mol. Its IUPAC name is methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168548744
Molecular FormulaC20H13ClN4O3
Molecular Weight392.80 g/mol
Exact Mass392.07
IUPAC Namemethyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(-c2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C20H13ClN4O3/c1-27-20(26)18-17(23)12(9-22)10-25(18)14-4-2-3-11(7-14)19-24-15-8-13(21)5-6-16(15)28-19/h2-8,10H,23H2,1H3
InChIKeyPKRYRNGKBJHSSK-UHFFFAOYSA-N
XLogP4.18
TPSA107.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate
CID 168548507
methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate
CID 168548108
methyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168548888
methyl 3-amino-4-cyano-1-[3-(6-methoxy-2-pyridinyl)phenyl]pyrrole-2-carboxylate
CID 168547232
methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547668
methyl 3-amino-4-cyano-1-[3-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546775
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548857
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168548037
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate
CID 168547819

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate (CID 168548744) is methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cccc(-c2nc3cc(Cl)ccc3o2)c1.
What is the InChIKey of methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is PKRYRNGKBJHSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O3/c1-27-20(26)18-17(23)12(9-22)10-25(18)14-4-2-3-11(7-14)19-24-15-8-13(21)5-6-16(15)28-19/h2-8,10H,23H2,1H3.
What are the key properties of methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 392.80 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168548744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).