3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyrazole-4-carbonitrile

C10H11N7O — CID 168656986

IUPAC3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(N2CC(CN=[N+]=[N-])CC2=O)c1C#N
InChIInChI=1S/C10H11N7O/c1-6-8(3-11)10(15-14-6)17-5-7(2-9(17)18)4-13-16-12/h7H,2,4-5H2,1H3,(H,14,15)
InChIKeyPLNTVYMCUJWZKP-UHFFFAOYSA-N
MW245.25 g/mol
LogP1.25
Rot. Bonds3

About 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyrazole-4-carbonitrile

3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyrazole-4-carbonitrile (PubChem CID 168656986) has the molecular formula C10H11N7O and a molecular weight of 245.25 g/mol. Its IUPAC name is 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyrazole-4-carbonitrile
PubChem CID168656986
Molecular FormulaC10H11N7O
Molecular Weight245.25 g/mol
Exact Mass245.10
IUPAC Name3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(N2CC(CN=[N+]=[N-])CC2=O)c1C#N
InChIInChI=1S/C10H11N7O/c1-6-8(3-11)10(15-14-6)17-5-7(2-9(17)18)4-13-16-12/h7H,2,4-5H2,1H3,(H,14,15)
InChIKeyPLNTVYMCUJWZKP-UHFFFAOYSA-N
XLogP1.25
TPSA121.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-amino-5-methyl-1H-pyrazol-3-yl)-4-(azidomethyl)pyrrolidin-2-one
CID 168656987
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile
CID 168656824
5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile
CID 168658238
6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile
CID 168658371
4-(azidomethyl)-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168656711
1-(3-amino-6-methyl-2-pyridinyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168656814
5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile
CID 168656714
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
4-(azidomethyl)-1-(2,6-dimethyl-4-pyridinyl)pyrrolidin-2-one
CID 168656894
5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile
CID 168657848
3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid
CID 168658529
4-(azidomethyl)-1-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]pyrrolidin-2-one
CID 168656998

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyrazole-4-carbonitrile (CID 168656986) is 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyrazole-4-carbonitrile is Cc1[nH]nc(N2CC(CN=[N+]=[N-])CC2=O)c1C#N.
What is the InChIKey of 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyrazole-4-carbonitrile?
The InChIKey is PLNTVYMCUJWZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N7O/c1-6-8(3-11)10(15-14-6)17-5-7(2-9(17)18)4-13-16-12/h7H,2,4-5H2,1H3,(H,14,15).
What are the key properties of 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyrazole-4-carbonitrile?
3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyrazole-4-carbonitrile has a molecular weight of 245.25 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 168656986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).