3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine

C12H23N5O2 — CID 66027567

IUPAC3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine
SMILESCc1nn(C(C)C)c(NC(CN)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H23N5O2/c1-7(2)10(6-13)14-12-11(17(18)19)9(5)15-16(12)8(3)4/h7-8,10,14H,6,13H2,1-5H3
InChIKeyWYYQLADRUVMIDL-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.08
Rot. Bonds6

About 3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine

3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine (PubChem CID 66027567) has the molecular formula C12H23N5O2 and a molecular weight of 269.35 g/mol. Its IUPAC name is 3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine.

Molecular Properties

Compound Name3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine
PubChem CID66027567
Molecular FormulaC12H23N5O2
Molecular Weight269.35 g/mol
Exact Mass269.19
IUPAC Name3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine
SMILESCc1nn(C(C)C)c(NC(CN)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H23N5O2/c1-7(2)10(6-13)14-12-11(17(18)19)9(5)15-16(12)8(3)4/h7-8,10,14H,6,13H2,1-5H3
InChIKeyWYYQLADRUVMIDL-UHFFFAOYSA-N
XLogP2.08
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.08
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'}

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Related Compounds

N-(1-methoxypropan-2-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66028866
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029851
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 65047948
N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 103462618
3-methyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butane-1,2-diamine
CID 66019068
5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid
CID 82847725
N-(2-methoxypropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 102698892
3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid
CID 66027318
3-methyl-4-nitro-1-propan-2-yl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrazol-5-amine
CID 79359954
N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine
CID 66027367

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine?
The IUPAC name of 3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine (CID 66027567) is 3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine.
What is the SMILES notation for 3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine?
The canonical SMILES for 3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine is Cc1nn(C(C)C)c(NC(CN)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine?
The InChIKey is WYYQLADRUVMIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2/c1-7(2)10(6-13)14-12-11(17(18)19)9(5)15-16(12)8(3)4/h7-8,10,14H,6,13H2,1-5H3.
What are the key properties of 3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine?
3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine has a molecular weight of 269.35 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine is sourced from PubChem (CID 66027567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).