3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C16H15N7 — CID 169346840

IUPAC3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccc(C)n1-c1cccc(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C16H15N7/c1-11-6-7-12(2)23(11)15-5-3-4-14(8-15)18-10-13(9-17)16-19-21-22-20-16/h3-8,10,18H,1-2H3,(H,19,20,21,22)
InChIKeyGRIWXSPPJUGJEZ-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.58
Rot. Bonds4

About 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346840) has the molecular formula C16H15N7 and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346840
Molecular FormulaC16H15N7
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccc(C)n1-c1cccc(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C16H15N7/c1-11-6-7-12(2)23(11)15-5-3-4-14(8-15)18-10-13(9-17)16-19-21-22-20-16/h3-8,10,18H,1-2H3,(H,19,20,21,22)
InChIKeyGRIWXSPPJUGJEZ-UHFFFAOYSA-N
XLogP2.58
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-methyl-2,5-dioxoimidazolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346372
3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346776
3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342243
3-[3-(2-methyl-5-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342849
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343159
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344292
methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate
CID 169342777
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide
CID 169343133
3-[3-(2-phenoxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343189
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]pentanamide
CID 169345200

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346840) is 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1ccc(C)n1-c1cccc(NC=C(C#N)c2nn[nH]n2)c1.
What is the InChIKey of 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is GRIWXSPPJUGJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7/c1-11-6-7-12(2)23(11)15-5-3-4-14(8-15)18-10-13(9-17)16-19-21-22-20-16/h3-8,10,18H,1-2H3,(H,19,20,21,22).
What are the key properties of 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 305.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).