1-heptyl-3-nitropyrazole

C10H17N3O2 — CID 50999822

IUPAC1-heptyl-3-nitropyrazole
SMILESCCCCCCCn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C10H17N3O2/c1-2-3-4-5-6-8-12-9-7-10(11-12)13(14)15/h7,9H,2-6,8H2,1H3
InChIKeyAKFVGWUSKUSASG-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.76
Rot. Bonds7

About 1-heptyl-3-nitropyrazole

1-heptyl-3-nitropyrazole (PubChem CID 50999822) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-heptyl-3-nitropyrazole.

Molecular Properties

Compound Name1-heptyl-3-nitropyrazole
PubChem CID50999822
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name1-heptyl-3-nitropyrazole
SMILESCCCCCCCn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C10H17N3O2/c1-2-3-4-5-6-8-12-9-7-10(11-12)13(14)15/h7,9H,2-6,8H2,1H3
InChIKeyAKFVGWUSKUSASG-UHFFFAOYSA-N
XLogP2.76
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-heptyl-3-nitropyrazole?
The IUPAC name of 1-heptyl-3-nitropyrazole (CID 50999822) is 1-heptyl-3-nitropyrazole.
What is the SMILES notation for 1-heptyl-3-nitropyrazole?
The canonical SMILES for 1-heptyl-3-nitropyrazole is CCCCCCCn1ccc([N+](=O)[O-])n1.
What is the InChIKey of 1-heptyl-3-nitropyrazole?
The InChIKey is AKFVGWUSKUSASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-2-3-4-5-6-8-12-9-7-10(11-12)13(14)15/h7,9H,2-6,8H2,1H3.
What are the key properties of 1-heptyl-3-nitropyrazole?
1-heptyl-3-nitropyrazole has a molecular weight of 211.26 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-nitropyrazole is sourced from PubChem (CID 50999822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).