3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C15H15N7O — CID 169345154

IUPAC3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccc(N2CCCC2=O)c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C15H15N7O/c1-10-4-5-13(22-6-2-3-14(22)23)12(7-10)17-9-11(8-16)15-18-20-21-19-15/h4-5,7,9,17H,2-3,6H2,1H3,(H,18,19,20,21)
InChIKeyNODOPZZVXXOFQW-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.61
Rot. Bonds4

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

3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345154) has the molecular formula C15H15N7O and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345154
Molecular FormulaC15H15N7O
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccc(N2CCCC2=O)c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C15H15N7O/c1-10-4-5-13(22-6-2-3-14(22)23)12(7-10)17-9-11(8-16)15-18-20-21-19-15/h4-5,7,9,17H,2-3,6H2,1H3,(H,18,19,20,21)
InChIKeyNODOPZZVXXOFQW-UHFFFAOYSA-N
XLogP1.61
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342240
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid
CID 169346738
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169346911
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylphenyl]pentanamide
CID 169343117
3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343173
3-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344960
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate
CID 169346749
3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 67885444
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid
CID 169343368
3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346961
3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342487

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345154) is 3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1ccc(N2CCCC2=O)c(NC=C(C#N)c2nn[nH]n2)c1.
What is the InChIKey of 3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is NODOPZZVXXOFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O/c1-10-4-5-13(22-6-2-3-14(22)23)12(7-10)17-9-11(8-16)15-18-20-21-19-15/h4-5,7,9,17H,2-3,6H2,1H3,(H,18,19,20,21).
What are the key properties of 3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 309.33 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).