ethyl 2,4-dimethyl-5-phenyldiazenyl-1H-pyrrole-3-carboxylate

C15H17N3O2 — CID 780157

IUPACethyl 2,4-dimethyl-5-phenyldiazenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/N=N/c2ccccc2)c1C
InChIInChI=1S/C15H17N3O2/c1-4-20-15(19)13-10(2)14(16-11(13)3)18-17-12-8-6-5-7-9-12/h5-9,16H,4H2,1-3H3/b18-17+
InChIKeyNSYVELCZFDTSSE-ISLYRVAYSA-N
MW271.32 g/mol
LogP4.22
Rot. Bonds4

About ethyl 2,4-dimethyl-5-phenyldiazenyl-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-phenyldiazenyl-1H-pyrrole-3-carboxylate (PubChem CID 780157) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-phenyldiazenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-phenyldiazenyl-1H-pyrrole-3-carboxylate
PubChem CID780157
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Nameethyl 2,4-dimethyl-5-phenyldiazenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/N=N/c2ccccc2)c1C
InChIInChI=1S/C15H17N3O2/c1-4-20-15(19)13-10(2)14(16-11(13)3)18-17-12-8-6-5-7-9-12/h5-9,16H,4H2,1-3H3/b18-17+
InChIKeyNSYVELCZFDTSSE-ISLYRVAYSA-N
XLogP4.22
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-phenyldiazenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-phenyldiazenyl-1H-pyrrole-3-carboxylate (CID 780157) is ethyl 2,4-dimethyl-5-phenyldiazenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-phenyldiazenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-phenyldiazenyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/N=N/c2ccccc2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-phenyldiazenyl-1H-pyrrole-3-carboxylate?
The InChIKey is NSYVELCZFDTSSE-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-4-20-15(19)13-10(2)14(16-11(13)3)18-17-12-8-6-5-7-9-12/h5-9,16H,4H2,1-3H3/b18-17+.
What are the key properties of ethyl 2,4-dimethyl-5-phenyldiazenyl-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-phenyldiazenyl-1H-pyrrole-3-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-phenyldiazenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 780157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).