N-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine

C14H17N9O2 — CID 75379724

IUPACN-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine
SMILESCc1nn(C)c(NCCNc2nnnn2-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N9O2/c1-10-12(23(24)25)13(21(2)18-10)15-8-9-16-14-17-19-20-22(14)11-6-4-3-5-7-11/h3-7,15H,8-9H2,1-2H3,(H,16,17,20)
InChIKeyOXFXSPDFQKUEGE-UHFFFAOYSA-N
MW343.35 g/mol
LogP1.14
Rot. Bonds7

About N-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine

N-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine (PubChem CID 75379724) has the molecular formula C14H17N9O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is N-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine
PubChem CID75379724
Molecular FormulaC14H17N9O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC NameN-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine
SMILESCc1nn(C)c(NCCNc2nnnn2-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N9O2/c1-10-12(23(24)25)13(21(2)18-10)15-8-9-16-14-17-19-20-22(14)11-6-4-3-5-7-11/h3-7,15H,8-9H2,1-2H3,(H,16,17,20)
InChIKeyOXFXSPDFQKUEGE-UHFFFAOYSA-N
XLogP1.14
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-nitro-1-phenyl-1H-pyrazol-5-amine
CID 5175735
N-(1,3-dimethyl-1H-pyrazol-5-yl)-N'-(2-nitrophenyl)urea
CID 4521028
6-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-phenylpyridazin-3-amine (5c)
CID 126842785
6-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(4-nitrophenyl)pyridazin-3-amine (5m)
CID 126842794
N-(4-fluorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine
CID 125494050
N-{4-[(3-methyl-1-phenylpyrazol-5-yl)amino]-1,2,5-oxadiazol-3-yl}acetamide
CID 678431
1-(4-Chlorophenyl)-5-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)tetrazole
CID 2744446
2-[(3-Methyl-4-nitro-1-phenylpyrazol-5-yl)amino]ethan-1-ol
CID 2802408
N-benzyl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 43533031
N-tert-butyl-5-methyl-4-nitro-1-phenylpyrazol-3-amine
CID 85564369
N-ethyl-5-methyl-4-nitro-1-phenylpyrazol-3-amine
CID 85564371
N-ethyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
CID 85564384

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine?
The IUPAC name of N-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine (CID 75379724) is N-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine?
The canonical SMILES for N-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine is Cc1nn(C)c(NCCNc2nnnn2-c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine?
The InChIKey is OXFXSPDFQKUEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N9O2/c1-10-12(23(24)25)13(21(2)18-10)15-8-9-16-14-17-19-20-22(14)11-6-4-3-5-7-11/h3-7,15H,8-9H2,1-2H3,(H,16,17,20).
What are the key properties of N-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine?
N-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine has a molecular weight of 343.35 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine is sourced from PubChem (CID 75379724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).