3-nitro-1-(propan-2-ylideneamino)pyrazole-4-carbonitrile

C7H7N5O2 — CID 3091771

IUPAC3-nitro-1-(propan-2-ylideneamino)pyrazole-4-carbonitrile
SMILESCC(C)=Nn1cc(C#N)c([N+](=O)[O-])n1
InChIInChI=1S/C7H7N5O2/c1-5(2)9-11-4-6(3-8)7(10-11)12(13)14/h4H,1-2H3
InChIKeyIUQYPTAEBMBFSR-UHFFFAOYSA-N
MW193.17 g/mol
LogP0.91
Rot. Bonds2

About 3-nitro-1-(propan-2-ylideneamino)pyrazole-4-carbonitrile

3-nitro-1-(propan-2-ylideneamino)pyrazole-4-carbonitrile (PubChem CID 3091771) has the molecular formula C7H7N5O2 and a molecular weight of 193.17 g/mol. Its IUPAC name is 3-nitro-1-(propan-2-ylideneamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-nitro-1-(propan-2-ylideneamino)pyrazole-4-carbonitrile
PubChem CID3091771
Molecular FormulaC7H7N5O2
Molecular Weight193.17 g/mol
Exact Mass193.06
IUPAC Name3-nitro-1-(propan-2-ylideneamino)pyrazole-4-carbonitrile
SMILESCC(C)=Nn1cc(C#N)c([N+](=O)[O-])n1
InChIInChI=1S/C7H7N5O2/c1-5(2)9-11-4-6(3-8)7(10-11)12(13)14/h4H,1-2H3
InChIKeyIUQYPTAEBMBFSR-UHFFFAOYSA-N
XLogP0.91
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-(propan-2-ylideneamino)pyrazole-4-carbonitrile?
The IUPAC name of 3-nitro-1-(propan-2-ylideneamino)pyrazole-4-carbonitrile (CID 3091771) is 3-nitro-1-(propan-2-ylideneamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 3-nitro-1-(propan-2-ylideneamino)pyrazole-4-carbonitrile?
The canonical SMILES for 3-nitro-1-(propan-2-ylideneamino)pyrazole-4-carbonitrile is CC(C)=Nn1cc(C#N)c([N+](=O)[O-])n1.
What is the InChIKey of 3-nitro-1-(propan-2-ylideneamino)pyrazole-4-carbonitrile?
The InChIKey is IUQYPTAEBMBFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O2/c1-5(2)9-11-4-6(3-8)7(10-11)12(13)14/h4H,1-2H3.
What are the key properties of 3-nitro-1-(propan-2-ylideneamino)pyrazole-4-carbonitrile?
3-nitro-1-(propan-2-ylideneamino)pyrazole-4-carbonitrile has a molecular weight of 193.17 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-(propan-2-ylideneamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 3091771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).