2-amino-4-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile

C17H14N6O — CID 71902492

IUPAC2-amino-4-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESCc1cc(-n2c(C)cc(C=C(C#N)C(N)=C(C#N)C#N)c2C)no1
InChIInChI=1S/C17H14N6O/c1-10-4-13(6-14(7-18)17(21)15(8-19)9-20)12(3)23(10)16-5-11(2)24-22-16/h4-6H,21H2,1-3H3
InChIKeySHMADWIABZYUSV-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.56
Rot. Bonds3

About 2-amino-4-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile

2-amino-4-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 71902492) has the molecular formula C17H14N6O and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-amino-4-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID71902492
Molecular FormulaC17H14N6O
Molecular Weight318.34 g/mol
Exact Mass318.12
IUPAC Name2-amino-4-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESCc1cc(-n2c(C)cc(C=C(C#N)C(N)=C(C#N)C#N)c2C)no1
InChIInChI=1S/C17H14N6O/c1-10-4-13(6-14(7-18)17(21)15(8-19)9-20)12(3)23(10)16-5-11(2)24-22-16/h4-6H,21H2,1-3H3
InChIKeySHMADWIABZYUSV-UHFFFAOYSA-N
XLogP2.56
TPSA128.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 9211150
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile
CID 9334852
(E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 9186878
(E)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 9186886
(3E)-2-amino-4-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 78820194
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
CID 39773222
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile
CID 39773143
3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
CID 4961820
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 874046
(Z)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170917863
2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333469
(Z)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170917957

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of 2-amino-4-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile (CID 71902492) is 2-amino-4-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile is Cc1cc(-n2c(C)cc(C=C(C#N)C(N)=C(C#N)C#N)c2C)no1.
What is the InChIKey of 2-amino-4-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is SHMADWIABZYUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O/c1-10-4-13(6-14(7-18)17(21)15(8-19)9-20)12(3)23(10)16-5-11(2)24-22-16/h4-6H,21H2,1-3H3.
What are the key properties of 2-amino-4-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
2-amino-4-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 318.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 71902492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).