N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine

C11H21N5O2 — CID 66015633

IUPACN-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine
SMILESCCc1nn(C)c(NCCNC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H21N5O2/c1-5-9-10(16(17)18)11(15(4)14-9)13-7-6-12-8(2)3/h8,12-13H,5-7H2,1-4H3
InChIKeyMCBSLZVNPPVOIG-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.30
Rot. Bonds7

About N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine

N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine (PubChem CID 66015633) has the molecular formula C11H21N5O2 and a molecular weight of 255.32 g/mol. Its IUPAC name is N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine
PubChem CID66015633
Molecular FormulaC11H21N5O2
Molecular Weight255.32 g/mol
Exact Mass255.17
IUPAC NameN-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine
SMILESCCc1nn(C)c(NCCNC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H21N5O2/c1-5-9-10(16(17)18)11(15(4)14-9)13-7-6-12-8(2)3/h8,12-13H,5-7H2,1-4H3
InChIKeyMCBSLZVNPPVOIG-UHFFFAOYSA-N
XLogP1.30
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.30
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

N-ethyl-N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66015428
3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine
CID 66015007
3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine
CID 83093739
methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
CID 66015783
3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine
CID 82702935
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-N,N-dimethylpropanamide
CID 66015582
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol
CID 103888520
2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid
CID 66013959
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-hydroxypropanamide
CID 106170710
3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine
CID 114794452
3-ethyl-N-[(1-ethylcyclopropyl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 113346535
N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66016746

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine (CID 66015633) is N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine is CCc1nn(C)c(NCCNC(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is MCBSLZVNPPVOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O2/c1-5-9-10(16(17)18)11(15(4)14-9)13-7-6-12-8(2)3/h8,12-13H,5-7H2,1-4H3.
What are the key properties of N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine?
N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 255.32 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 66015633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).