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

C9H17N5O2 — CID 114995608

IUPAC1-N,1-N-dimethyl-3-N-(5-nitro-1H-pyrazol-4-yl)butane-1,3-diamine
SMILESCC(CCN(C)C)Nc1cn[nH]c1[N+](=O)[O-]
InChIInChI=1S/C9H17N5O2/c1-7(4-5-13(2)3)11-8-6-10-12-9(8)14(15)16/h6-7,11H,4-5H2,1-3H3,(H,10,12)
InChIKeyGEJLSGDQOLCCQA-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.07
Rot. Bonds6

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

1-N,1-N-dimethyl-3-N-(5-nitro-1H-pyrazol-4-yl)butane-1,3-diamine (PubChem CID 114995608) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 1-N,1-N-dimethyl-3-N-(5-nitro-1H-pyrazol-4-yl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N-dimethyl-3-N-(5-nitro-1H-pyrazol-4-yl)butane-1,3-diamine
PubChem CID114995608
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Name1-N,1-N-dimethyl-3-N-(5-nitro-1H-pyrazol-4-yl)butane-1,3-diamine
SMILESCC(CCN(C)C)Nc1cn[nH]c1[N+](=O)[O-]
InChIInChI=1S/C9H17N5O2/c1-7(4-5-13(2)3)11-8-6-10-12-9(8)14(15)16/h6-7,11H,4-5H2,1-3H3,(H,10,12)
InChIKeyGEJLSGDQOLCCQA-UHFFFAOYSA-N
XLogP1.07
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-butan-2-yl-5-nitro-1H-pyrazol-4-amine
CID 82238073
2-[(5-nitro-1H-pyrazol-4-yl)amino]propan-1-ol
CID 82238092
N',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine
CID 114988005
1-N,1-N-dimethyl-3-N-(2-nitro-3-pyridinyl)butane-1,3-diamine
CID 113227932
5-nitro-N-(1-pyridin-4-ylethyl)-1H-pyrazol-4-amine
CID 114993640
1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine
CID 62589216
3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 80904449
2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile
CID 55037209
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine
CID 54954319
N-methyl-2-[(5-nitro-1H-pyrazol-4-yl)amino]acetamide
CID 82238086
3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine
CID 80807015
1-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine
CID 133436966

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dimethyl-3-N-(5-nitro-1H-pyrazol-4-yl)butane-1,3-diamine?
The IUPAC name of 1-N,1-N-dimethyl-3-N-(5-nitro-1H-pyrazol-4-yl)butane-1,3-diamine (CID 114995608) is 1-N,1-N-dimethyl-3-N-(5-nitro-1H-pyrazol-4-yl)butane-1,3-diamine.
What is the SMILES notation for 1-N,1-N-dimethyl-3-N-(5-nitro-1H-pyrazol-4-yl)butane-1,3-diamine?
The canonical SMILES for 1-N,1-N-dimethyl-3-N-(5-nitro-1H-pyrazol-4-yl)butane-1,3-diamine is CC(CCN(C)C)Nc1cn[nH]c1[N+](=O)[O-].
What is the InChIKey of 1-N,1-N-dimethyl-3-N-(5-nitro-1H-pyrazol-4-yl)butane-1,3-diamine?
The InChIKey is GEJLSGDQOLCCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-7(4-5-13(2)3)11-8-6-10-12-9(8)14(15)16/h6-7,11H,4-5H2,1-3H3,(H,10,12).
What are the key properties of 1-N,1-N-dimethyl-3-N-(5-nitro-1H-pyrazol-4-yl)butane-1,3-diamine?
1-N,1-N-dimethyl-3-N-(5-nitro-1H-pyrazol-4-yl)butane-1,3-diamine has a molecular weight of 227.27 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-dimethyl-3-N-(5-nitro-1H-pyrazol-4-yl)butane-1,3-diamine is sourced from PubChem (CID 114995608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).