3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine

C11H20N4O2 — CID 66025475

IUPAC3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
SMILESCc1nn(C(C)C)c(C(C)C(C)N)c1[N+](=O)[O-]
InChIInChI=1S/C11H20N4O2/c1-6(2)14-10(7(3)8(4)12)11(15(16)17)9(5)13-14/h6-8H,12H2,1-5H3
InChIKeyYIGLSBWZDCPJPA-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.13
Rot. Bonds4

About 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine

3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine (PubChem CID 66025475) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine.

Molecular Properties

Compound Name3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
PubChem CID66025475
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Name3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
SMILESCc1nn(C(C)C)c(C(C)C(C)N)c1[N+](=O)[O-]
InChIInChI=1S/C11H20N4O2/c1-6(2)14-10(7(3)8(4)12)11(15(16)17)9(5)13-14/h6-8H,12H2,1-5H3
InChIKeyYIGLSBWZDCPJPA-UHFFFAOYSA-N
XLogP2.13
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
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

4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol
CID 66023937
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66012343
ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
CID 135265179
3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine
CID 66027567
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 4669970
2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66029689
N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine
CID 66028097
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide
CID 66029124
5-(2-chloroethylsulfonyl)-3-methyl-4-nitro-1-propan-2-ylpyrazole
CID 66028132
N-(1-methoxypropan-2-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66028866

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine?
The IUPAC name of 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine (CID 66025475) is 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine.
What is the SMILES notation for 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine?
The canonical SMILES for 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine is Cc1nn(C(C)C)c(C(C)C(C)N)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine?
The InChIKey is YIGLSBWZDCPJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-6(2)14-10(7(3)8(4)12)11(15(16)17)9(5)13-14/h6-8H,12H2,1-5H3.
What are the key properties of 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine?
3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine has a molecular weight of 240.31 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine is sourced from PubChem (CID 66025475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).