N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine

C12H23N5O2 — CID 115302974

IUPACN,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine
SMILESCCCc1nn(C)c(NCC(C)CNC)c1[N+](=O)[O-]
InChIInChI=1S/C12H23N5O2/c1-5-6-10-11(17(18)19)12(16(4)15-10)14-8-9(2)7-13-3/h9,13-14H,5-8H2,1-4H3
InChIKeyVQWGJVVXQSTKOF-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.55
Rot. Bonds8

About N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine

N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine (PubChem CID 115302974) has the molecular formula C12H23N5O2 and a molecular weight of 269.35 g/mol. Its IUPAC name is N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine
PubChem CID115302974
Molecular FormulaC12H23N5O2
Molecular Weight269.35 g/mol
Exact Mass269.19
IUPAC NameN,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine
SMILESCCCc1nn(C)c(NCC(C)CNC)c1[N+](=O)[O-]
InChIInChI=1S/C12H23N5O2/c1-5-6-10-11(17(18)19)12(16(4)15-10)14-8-9(2)7-13-3/h9,13-14H,5-8H2,1-4H3
InChIKeyVQWGJVVXQSTKOF-UHFFFAOYSA-N
XLogP1.55
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol
CID 66019630
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019067
4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid
CID 82013145
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
N-methyl-2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
CID 66018839
N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018276
1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine
CID 106191284
3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine
CID 83093739
1-methyl-4-nitro-N-[(E)-pent-3-enyl]-3-propylpyrazol-5-amine
CID 113465741
N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019032
3-methyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butane-1,2-diamine
CID 66019068

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine?
The IUPAC name of N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine (CID 115302974) is N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine.
What is the SMILES notation for N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine?
The canonical SMILES for N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine is CCCc1nn(C)c(NCC(C)CNC)c1[N+](=O)[O-].
What is the InChIKey of N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine?
The InChIKey is VQWGJVVXQSTKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2/c1-5-6-10-11(17(18)19)12(16(4)15-10)14-8-9(2)7-13-3/h9,13-14H,5-8H2,1-4H3.
What are the key properties of N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine?
N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine has a molecular weight of 269.35 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine is sourced from PubChem (CID 115302974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).