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

C11H9N9O2 — CID 19571484

IUPAC10-methyl-4-(1-methyl-4-nitropyrazol-3-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCn1cc([N+](=O)[O-])c(-c2nc3c4cnn(C)c4ncn3n2)n1
InChIInChI=1S/C11H9N9O2/c1-17-4-7(20(21)22)8(15-17)9-14-11-6-3-13-18(2)10(6)12-5-19(11)16-9/h3-5H,1-2H3
InChIKeyNABQWONJLWDDHD-UHFFFAOYSA-N
MW299.25 g/mol
LogP0.32
Rot. Bonds2

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

10-methyl-4-(1-methyl-4-nitropyrazol-3-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19571484) has the molecular formula C11H9N9O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 10-methyl-4-(1-methyl-4-nitropyrazol-3-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-methyl-4-(1-methyl-4-nitropyrazol-3-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19571484
Molecular FormulaC11H9N9O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name10-methyl-4-(1-methyl-4-nitropyrazol-3-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCn1cc([N+](=O)[O-])c(-c2nc3c4cnn(C)c4ncn3n2)n1
InChIInChI=1S/C11H9N9O2/c1-17-4-7(20(21)22)8(15-17)9-14-11-6-3-13-18(2)10(6)12-5-19(11)16-9/h3-5H,1-2H3
InChIKeyNABQWONJLWDDHD-UHFFFAOYSA-N
XLogP0.32
TPSA121.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 50.32
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'}

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

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Related Compounds

10-methyl-4-[(2-nitrophenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571491
4-methoxy-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571476
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4777073
4-[2-(difluoromethoxy)phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4776831
4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4777006
10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 1423592
4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571504
4-[1-(4-chloropyrazol-1-yl)propyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4777191
2-(4-nitro-1H-pyrazol-5-yl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 19583179
10-methyl-4-[3-(pyrazol-1-ylmethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4777402
4-[3-[(2,3-dichlorophenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19582593
4-(4-chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene
CID 101486254

Frequently Asked Questions

What is the IUPAC name of 10-methyl-4-(1-methyl-4-nitropyrazol-3-yl)-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-methyl-4-(1-methyl-4-nitropyrazol-3-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19571484) is 10-methyl-4-(1-methyl-4-nitropyrazol-3-yl)-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-methyl-4-(1-methyl-4-nitropyrazol-3-yl)-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-methyl-4-(1-methyl-4-nitropyrazol-3-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cn1cc([N+](=O)[O-])c(-c2nc3c4cnn(C)c4ncn3n2)n1.
What is the InChIKey of 10-methyl-4-(1-methyl-4-nitropyrazol-3-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is NABQWONJLWDDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N9O2/c1-17-4-7(20(21)22)8(15-17)9-14-11-6-3-13-18(2)10(6)12-5-19(11)16-9/h3-5H,1-2H3.
What are the key properties of 10-methyl-4-(1-methyl-4-nitropyrazol-3-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-methyl-4-(1-methyl-4-nitropyrazol-3-yl)-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 299.25 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-4-(1-methyl-4-nitropyrazol-3-yl)-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 19571484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).