3,3-bis(1-methyl-4-nitropyrazol-5-yl)azepane

C14H19N7O4 — CID 174732706

IUPAC3,3-bis(1-methyl-4-nitropyrazol-5-yl)azepane
SMILESCn1ncc([N+](=O)[O-])c1C1(c2c([N+](=O)[O-])cnn2C)CCCCNC1
InChIInChI=1S/C14H19N7O4/c1-18-12(10(7-16-18)20(22)23)14(5-3-4-6-15-9-14)13-11(21(24)25)8-17-19(13)2/h7-8,15H,3-6,9H2,1-2H3
InChIKeyWGYFIHNQPLDPIX-UHFFFAOYSA-N
MW349.35 g/mol
LogP1.03
Rot. Bonds4

About 3,3-bis(1-methyl-4-nitropyrazol-5-yl)azepane

3,3-bis(1-methyl-4-nitropyrazol-5-yl)azepane (PubChem CID 174732706) has the molecular formula C14H19N7O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 3,3-bis(1-methyl-4-nitropyrazol-5-yl)azepane.

Molecular Properties

Compound Name3,3-bis(1-methyl-4-nitropyrazol-5-yl)azepane
PubChem CID174732706
Molecular FormulaC14H19N7O4
Molecular Weight349.35 g/mol
Exact Mass349.15
IUPAC Name3,3-bis(1-methyl-4-nitropyrazol-5-yl)azepane
SMILESCn1ncc([N+](=O)[O-])c1C1(c2c([N+](=O)[O-])cnn2C)CCCCNC1
InChIInChI=1S/C14H19N7O4/c1-18-12(10(7-16-18)20(22)23)14(5-3-4-6-15-9-14)13-11(21(24)25)8-17-19(13)2/h7-8,15H,3-6,9H2,1-2H3
InChIKeyWGYFIHNQPLDPIX-UHFFFAOYSA-N
XLogP1.03
TPSA133.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3,3-bis(1-methyl-4-nitropyrazol-5-yl)azepane?
The IUPAC name of 3,3-bis(1-methyl-4-nitropyrazol-5-yl)azepane (CID 174732706) is 3,3-bis(1-methyl-4-nitropyrazol-5-yl)azepane.
What is the SMILES notation for 3,3-bis(1-methyl-4-nitropyrazol-5-yl)azepane?
The canonical SMILES for 3,3-bis(1-methyl-4-nitropyrazol-5-yl)azepane is Cn1ncc([N+](=O)[O-])c1C1(c2c([N+](=O)[O-])cnn2C)CCCCNC1.
What is the InChIKey of 3,3-bis(1-methyl-4-nitropyrazol-5-yl)azepane?
The InChIKey is WGYFIHNQPLDPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O4/c1-18-12(10(7-16-18)20(22)23)14(5-3-4-6-15-9-14)13-11(21(24)25)8-17-19(13)2/h7-8,15H,3-6,9H2,1-2H3.
What are the key properties of 3,3-bis(1-methyl-4-nitropyrazol-5-yl)azepane?
3,3-bis(1-methyl-4-nitropyrazol-5-yl)azepane has a molecular weight of 349.35 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(1-methyl-4-nitropyrazol-5-yl)azepane is sourced from PubChem (CID 174732706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).