5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile

C16H15N7O — CID 168656714

IUPAC5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile
SMILESCc1ccc(-n2ncc(C#N)c2N2CC(CN=[N+]=[N-])CC2=O)cc1
InChIInChI=1S/C16H15N7O/c1-11-2-4-14(5-3-11)23-16(13(7-17)9-20-23)22-10-12(6-15(22)24)8-19-21-18/h2-5,9,12H,6,8,10H2,1H3
InChIKeyOPPWUNHPJFISRK-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.72
Rot. Bonds4

About 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile

5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile (PubChem CID 168656714) has the molecular formula C16H15N7O and a molecular weight of 321.34 g/mol. Its IUPAC name is 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile
PubChem CID168656714
Molecular FormulaC16H15N7O
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile
SMILESCc1ccc(-n2ncc(C#N)c2N2CC(CN=[N+]=[N-])CC2=O)cc1
InChIInChI=1S/C16H15N7O/c1-11-2-4-14(5-3-11)23-16(13(7-17)9-20-23)22-10-12(6-15(22)24)8-19-21-18/h2-5,9,12H,6,8,10H2,1H3
InChIKeyOPPWUNHPJFISRK-UHFFFAOYSA-N
XLogP2.72
TPSA110.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile
CID 168708856
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile
CID 168657848
5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile
CID 168658238
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile
CID 168657932
6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile
CID 168658371
3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyrazole-4-carbonitrile
CID 168656986
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
CID 168656424
4-(azidomethyl)-1-(2,6-dimethyl-4-pyridinyl)pyrrolidin-2-one
CID 168656894
5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile
CID 168502484
4-(azidomethyl)-1-(2-phenylpyrazol-3-yl)pyrrolidin-2-one
CID 168658472
4-(azidomethyl)-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168656711

Frequently Asked Questions

What is the IUPAC name of 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile (CID 168656714) is 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile is Cc1ccc(-n2ncc(C#N)c2N2CC(CN=[N+]=[N-])CC2=O)cc1.
What is the InChIKey of 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile?
The InChIKey is OPPWUNHPJFISRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O/c1-11-2-4-14(5-3-11)23-16(13(7-17)9-20-23)22-10-12(6-15(22)24)8-19-21-18/h2-5,9,12H,6,8,10H2,1H3.
What are the key properties of 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile?
5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile has a molecular weight of 321.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 168656714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).