3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile

C10H7N5O2 — CID 10633155

IUPAC3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H7N5O2/c11-5-8-9(13-14-10(8)12)6-2-1-3-7(4-6)15(16)17/h1-4H,(H3,12,13,14)
InChIKeyXYWSZKIAWRHUDV-UHFFFAOYSA-N
MW229.20 g/mol
LogP1.44
Rot. Bonds2

About 3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile

3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile (PubChem CID 10633155) has the molecular formula C10H7N5O2 and a molecular weight of 229.20 g/mol. Its IUPAC name is 3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile
PubChem CID10633155
Molecular FormulaC10H7N5O2
Molecular Weight229.20 g/mol
Exact Mass229.06
IUPAC Name3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H7N5O2/c11-5-8-9(13-14-10(8)12)6-2-1-3-7(4-6)15(16)17/h1-4H,(H3,12,13,14)
InChIKeyXYWSZKIAWRHUDV-UHFFFAOYSA-N
XLogP1.44
TPSA121.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile (CID 10633155) is 3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile is N#Cc1c(N)n[nH]c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile?
The InChIKey is XYWSZKIAWRHUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O2/c11-5-8-9(13-14-10(8)12)6-2-1-3-7(4-6)15(16)17/h1-4H,(H3,12,13,14).
What are the key properties of 3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile?
3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile has a molecular weight of 229.20 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 10633155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).