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

C18H15N9O2 — CID 51392345

IUPAC4-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCC[C@@H](c1nc2c3cnn(-c4ccccc4)c3ncn2n1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C18H15N9O2/c1-2-15(24-10-13(8-20-24)27(28)29)16-22-18-14-9-21-26(12-6-4-3-5-7-12)17(14)19-11-25(18)23-16/h3-11,15H,2H2,1H3/t15-/m0/s1
InChIKeySEFOOLDIHDHSQI-HNNXBMFYSA-N
MW389.38 g/mol
LogP2.57
Rot. Bonds5

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

4-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 51392345) has the molecular formula C18H15N9O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 4-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID51392345
Molecular FormulaC18H15N9O2
Molecular Weight389.38 g/mol
Exact Mass389.13
IUPAC Name4-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCC[C@@H](c1nc2c3cnn(-c4ccccc4)c3ncn2n1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C18H15N9O2/c1-2-15(24-10-13(8-20-24)27(28)29)16-22-18-14-9-21-26(12-6-4-3-5-7-12)17(14)19-11-25(18)23-16/h3-11,15H,2H2,1H3/t15-/m0/s1
InChIKeySEFOOLDIHDHSQI-HNNXBMFYSA-N
XLogP2.57
TPSA121.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.57
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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Related Compounds

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
4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19585151
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 17022275
4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4776720
4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 51392458
2-[(2S)-1-(4-nitropyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 51388483
4-[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazol-3-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19582935
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-methoxyphenoxy)methyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 663418
4-[(3,5-dimethylpyrazol-1-yl)methyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4776628
1-(3-methylsulfanyl-1-phenylpropyl)-4-nitropyrazole
CID 90037285
1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1423093

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 51392345) is 4-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-10-phenyl-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 4-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CC[C@@H](c1nc2c3cnn(-c4ccccc4)c3ncn2n1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 4-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is SEFOOLDIHDHSQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15N9O2/c1-2-15(24-10-13(8-20-24)27(28)29)16-22-18-14-9-21-26(12-6-4-3-5-7-12)17(14)19-11-25(18)23-16/h3-11,15H,2H2,1H3/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-10-phenyl-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 389.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-10-phenyl-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 51392345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).