N',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine

C8H15N5O2 — CID 114988005

IUPACN',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine
SMILESCN(C)CCCNc1cn[nH]c1[N+](=O)[O-]
InChIInChI=1S/C8H15N5O2/c1-12(2)5-3-4-9-7-6-10-11-8(7)13(14)15/h6,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyNNERGAHTUXUJSS-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.68
Rot. Bonds6

About N',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine

N',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine (PubChem CID 114988005) has the molecular formula C8H15N5O2 and a molecular weight of 213.24 g/mol. Its IUPAC name is N',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine
PubChem CID114988005
Molecular FormulaC8H15N5O2
Molecular Weight213.24 g/mol
Exact Mass213.12
IUPAC NameN',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine
SMILESCN(C)CCCNc1cn[nH]c1[N+](=O)[O-]
InChIInChI=1S/C8H15N5O2/c1-12(2)5-3-4-9-7-6-10-11-8(7)13(14)15/h6,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyNNERGAHTUXUJSS-UHFFFAOYSA-N
XLogP0.68
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-N,1-N-dimethyl-3-N-(5-nitro-1H-pyrazol-4-yl)butane-1,3-diamine
CID 114995608
3-[(5-nitro-1H-pyrazol-4-yl)amino]propane-1-sulfonamide
CID 114996232
N-cyclopropyl-N'-(5-nitro-1H-pyrazol-4-yl)ethane-1,2-diamine
CID 115001791
ethyl 3-[(5-nitro-1H-pyrazol-4-yl)amino]propanoate
CID 114988498
N-methyl-2-[(5-nitro-1H-pyrazol-4-yl)amino]acetamide
CID 82238086
N-(2-cyclohexylethyl)-5-nitro-1H-pyrazol-4-amine
CID 114990616
5-nitro-N-(2-piperidin-1-ylethyl)-1H-pyrazol-4-amine
CID 54967766
5-nitro-N-[2-(oxolan-2-yl)ethyl]-1H-pyrazol-4-amine
CID 114988277
N-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine
CID 114989818
N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine
CID 3749056
N-butan-2-yl-5-nitro-1H-pyrazol-4-amine
CID 82238073
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine
CID 82238110

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine (CID 114988005) is N',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine is CN(C)CCCNc1cn[nH]c1[N+](=O)[O-].
What is the InChIKey of N',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine?
The InChIKey is NNERGAHTUXUJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O2/c1-12(2)5-3-4-9-7-6-10-11-8(7)13(14)15/h6,9H,3-5H2,1-2H3,(H,10,11).
What are the key properties of N',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine?
N',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine has a molecular weight of 213.24 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine is sourced from PubChem (CID 114988005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).