3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile

C11H9N5O2 — CID 75440501

IUPAC3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ncc([N+](=O)[O-])c2N)c1
InChIInChI=1S/C11H9N5O2/c12-5-8-2-1-3-9(4-8)7-15-11(13)10(6-14-15)16(17)18/h1-4,6H,7,13H2
InChIKeyJZZMQEKZRDZFEK-UHFFFAOYSA-N
MW243.23 g/mol
LogP1.29
Rot. Bonds3

About 3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile

3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile (PubChem CID 75440501) has the molecular formula C11H9N5O2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile
PubChem CID75440501
Molecular FormulaC11H9N5O2
Molecular Weight243.23 g/mol
Exact Mass243.08
IUPAC Name3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ncc([N+](=O)[O-])c2N)c1
InChIInChI=1S/C11H9N5O2/c12-5-8-2-1-3-9(4-8)7-15-11(13)10(6-14-15)16(17)18/h1-4,6H,7,13H2
InChIKeyJZZMQEKZRDZFEK-UHFFFAOYSA-N
XLogP1.29
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine
CID 115526732
3-[(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]benzonitrile
CID 134479952
1-[[4-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine
CID 115524195
1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-nitropyrazol-5-amine
CID 62096525
3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile
CID 64692642
3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile
CID 70069908
3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile
CID 82561642
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile
CID 81138714
3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile
CID 62099106
3-[(5-chloro-2-nitroanilino)methyl]benzonitrile
CID 43686029
3-[(5-phenyltriazol-1-yl)methyl]benzonitrile
CID 82221921

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile (CID 75440501) is 3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile is N#Cc1cccc(Cn2ncc([N+](=O)[O-])c2N)c1.
What is the InChIKey of 3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile?
The InChIKey is JZZMQEKZRDZFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2/c12-5-8-2-1-3-9(4-8)7-15-11(13)10(6-14-15)16(17)18/h1-4,6H,7,13H2.
What are the key properties of 3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile?
3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile has a molecular weight of 243.23 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 75440501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).