10-(4-fluorophenyl)-4-[(3-nitropyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C16H10FN9O2 — CID 19614812

IUPAC10-(4-fluorophenyl)-4-[(3-nitropyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESO=[N+]([O-])c1ccn(Cc2nc3c4cnn(-c5ccc(F)cc5)c4ncn3n2)n1
InChIInChI=1S/C16H10FN9O2/c17-10-1-3-11(4-2-10)25-15-12(7-19-25)16-20-13(21-24(16)9-18-15)8-23-6-5-14(22-23)26(27)28/h1-7,9H,8H2
InChIKeyOTAIRAZBNYJKSS-UHFFFAOYSA-N
MW379.32 g/mol
LogP1.76
Rot. Bonds4

About 10-(4-fluorophenyl)-4-[(3-nitropyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

10-(4-fluorophenyl)-4-[(3-nitropyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19614812) has the molecular formula C16H10FN9O2 and a molecular weight of 379.32 g/mol. Its IUPAC name is 10-(4-fluorophenyl)-4-[(3-nitropyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-(4-fluorophenyl)-4-[(3-nitropyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19614812
Molecular FormulaC16H10FN9O2
Molecular Weight379.32 g/mol
Exact Mass379.09
IUPAC Name10-(4-fluorophenyl)-4-[(3-nitropyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESO=[N+]([O-])c1ccn(Cc2nc3c4cnn(-c5ccc(F)cc5)c4ncn3n2)n1
InChIInChI=1S/C16H10FN9O2/c17-10-1-3-11(4-2-10)25-15-12(7-19-25)16-20-13(21-24(16)9-18-15)8-23-6-5-14(22-23)26(27)28/h1-7,9H,8H2
InChIKeyOTAIRAZBNYJKSS-UHFFFAOYSA-N
XLogP1.76
TPSA121.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 10-(4-fluorophenyl)-4-[(3-nitropyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-(4-fluorophenyl)-4-[(3-nitropyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19614812) is 10-(4-fluorophenyl)-4-[(3-nitropyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-(4-fluorophenyl)-4-[(3-nitropyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-(4-fluorophenyl)-4-[(3-nitropyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is O=[N+]([O-])c1ccn(Cc2nc3c4cnn(-c5ccc(F)cc5)c4ncn3n2)n1.
What is the InChIKey of 10-(4-fluorophenyl)-4-[(3-nitropyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is OTAIRAZBNYJKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN9O2/c17-10-1-3-11(4-2-10)25-15-12(7-19-25)16-20-13(21-24(16)9-18-15)8-23-6-5-14(22-23)26(27)28/h1-7,9H,8H2.
What are the key properties of 10-(4-fluorophenyl)-4-[(3-nitropyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-(4-fluorophenyl)-4-[(3-nitropyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 379.32 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-fluorophenyl)-4-[(3-nitropyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19614812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).