N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine

C9H17N5O2 — CID 103080213

IUPACN-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine
SMILESCCNCCCNc1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C9H17N5O2/c1-3-10-5-4-6-11-9-8(14(15)16)7-13(2)12-9/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyPKCKJVAQVMCFCZ-UHFFFAOYSA-N
MW227.27 g/mol
LogP0.74
Rot. Bonds7

About N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine

N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine (PubChem CID 103080213) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine
PubChem CID103080213
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC NameN-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine
SMILESCCNCCCNc1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C9H17N5O2/c1-3-10-5-4-6-11-9-8(14(15)16)7-13(2)12-9/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyPKCKJVAQVMCFCZ-UHFFFAOYSA-N
XLogP0.74
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-[(1-methyl-4-nitropyrazol-3-yl)amino]pentan-1-ol
CID 107318026
1-methyl-4-nitro-N-(3-propoxypropyl)pyrazol-3-amine
CID 103080049
4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide
CID 103079719
1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine
CID 103079653
1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine
CID 103079933
1-methyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-3-amine
CID 103079679
2-[(1-methyl-4-nitropyrazol-3-yl)amino]acetamide
CID 103079637
1-methyl-4-nitro-N-(3-piperidin-4-yloxypropyl)pyrazol-3-amine
CID 103080272
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-N-propan-2-ylpropanamide
CID 103080080
1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine
CID 103079739
2-N,2-N,2-trimethyl-1-N-(1-methyl-4-nitropyrazol-3-yl)propane-1,2-diamine
CID 103079835
N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine
CID 107390111

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine?
The IUPAC name of N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine (CID 103080213) is N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine.
What is the SMILES notation for N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine?
The canonical SMILES for N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine is CCNCCCNc1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine?
The InChIKey is PKCKJVAQVMCFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-3-10-5-4-6-11-9-8(14(15)16)7-13(2)12-9/h7,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine?
N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine has a molecular weight of 227.27 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine is sourced from PubChem (CID 103080213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).