4-bromo-N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-1H-pyrrole-2-carboxamide

C16H16BrN5O2 — CID 8983346

IUPAC4-bromo-N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCc1cc(-n2c(C)cc(/C=N\NC(=O)c3cc(Br)c[nH]3)c2C)no1
InChIInChI=1S/C16H16BrN5O2/c1-9-4-12(11(3)22(9)15-5-10(2)24-21-15)7-19-20-16(23)14-6-13(17)8-18-14/h4-8,18H,1-3H3,(H,20,23)/b19-7-
InChIKeyYYRBQDRHHWFAOV-GXHLCREISA-N
MW390.24 g/mol
LogP3.25
Rot. Bonds4

About 4-bromo-N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-1H-pyrrole-2-carboxamide

4-bromo-N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 8983346) has the molecular formula C16H16BrN5O2 and a molecular weight of 390.24 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID8983346
Molecular FormulaC16H16BrN5O2
Molecular Weight390.24 g/mol
Exact Mass389.05
IUPAC Name4-bromo-N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCc1cc(-n2c(C)cc(/C=N\NC(=O)c3cc(Br)c[nH]3)c2C)no1
InChIInChI=1S/C16H16BrN5O2/c1-9-4-12(11(3)22(9)15-5-10(2)24-21-15)7-19-20-16(23)14-6-13(17)8-18-14/h4-8,18H,1-3H3,(H,20,23)/b19-7-
InChIKeyYYRBQDRHHWFAOV-GXHLCREISA-N
XLogP3.25
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 55364065
N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-2-(3-fluorophenoxy)acetamide
CID 9146150
3-[(2Z)-2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135824540
N-[(2-bromophenyl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide
CID 842250
4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 8982588
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide
CID 8983018
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126192235
4-bromo-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 135846604
N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide
CID 126254282
2-bromo-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845484
5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126226699
5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 126077273

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-1H-pyrrole-2-carboxamide (CID 8983346) is 4-bromo-N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-1H-pyrrole-2-carboxamide is Cc1cc(-n2c(C)cc(/C=N\NC(=O)c3cc(Br)c[nH]3)c2C)no1.
What is the InChIKey of 4-bromo-N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is YYRBQDRHHWFAOV-GXHLCREISA-N. The full InChI is InChI=1S/C16H16BrN5O2/c1-9-4-12(11(3)22(9)15-5-10(2)24-21-15)7-19-20-16(23)14-6-13(17)8-18-14/h4-8,18H,1-3H3,(H,20,23)/b19-7-.
What are the key properties of 4-bromo-N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-1H-pyrrole-2-carboxamide?
4-bromo-N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 390.24 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 8983346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).