3-methyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole

C8H9N5O2 — CID 71668443

IUPAC3-methyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
SMILESCc1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C8H9N5O2/c1-7-2-3-11(10-7)6-12-5-8(4-9-12)13(14)15/h2-5H,6H2,1H3
InChIKeyXZAIYKRCDIDDLR-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.80
Rot. Bonds3

About 3-methyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole

3-methyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole (PubChem CID 71668443) has the molecular formula C8H9N5O2 and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-methyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole.

Molecular Properties

Compound Name3-methyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
PubChem CID71668443
Molecular FormulaC8H9N5O2
Molecular Weight207.19 g/mol
Exact Mass207.08
IUPAC Name3-methyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
SMILESCc1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C8H9N5O2/c1-7-2-3-11(10-7)6-12-5-8(4-9-12)13(14)15/h2-5H,6H2,1H3
InChIKeyXZAIYKRCDIDDLR-UHFFFAOYSA-N
XLogP0.80
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.80
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The IUPAC name of 3-methyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole (CID 71668443) is 3-methyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole.
What is the SMILES notation for 3-methyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The canonical SMILES for 3-methyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole is Cc1ccn(Cn2cc([N+](=O)[O-])cn2)n1.
What is the InChIKey of 3-methyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The InChIKey is XZAIYKRCDIDDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2/c1-7-2-3-11(10-7)6-12-5-8(4-9-12)13(14)15/h2-5H,6H2,1H3.
What are the key properties of 3-methyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
3-methyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole has a molecular weight of 207.19 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole is sourced from PubChem (CID 71668443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).