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

C11H20N4O2 — CID 66019141

IUPACN-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
SMILESCCC(C)Nc1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C11H20N4O2/c1-6-8(4)12-11-10(15(16)17)9(7(2)3)13-14(11)5/h7-8,12H,6H2,1-5H3
InChIKeyUKLAJRVAWJCMJL-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.66
Rot. Bonds5

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

N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine (PubChem CID 66019141) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine.

Molecular Properties

Compound NameN-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
PubChem CID66019141
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC NameN-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
SMILESCCC(C)Nc1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C11H20N4O2/c1-6-8(4)12-11-10(15(16)17)9(7(2)3)13-14(11)5/h7-8,12H,6H2,1-5H3
InChIKeyUKLAJRVAWJCMJL-UHFFFAOYSA-N
XLogP2.66
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.66
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

3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106158864
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide
CID 66018957
N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 43395607
1-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 106388861
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide
CID 66018195
5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
CID 66011378
1-methyl-N-[(1-methylcyclopentyl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017426
1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 82873141
N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 116650507
1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019038
3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid
CID 66016089
1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine
CID 106431021

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine?
The IUPAC name of N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine (CID 66019141) is N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine.
What is the SMILES notation for N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine?
The canonical SMILES for N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine is CCC(C)Nc1c([N+](=O)[O-])c(C(C)C)nn1C.
What is the InChIKey of N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine?
The InChIKey is UKLAJRVAWJCMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-6-8(4)12-11-10(15(16)17)9(7(2)3)13-14(11)5/h7-8,12H,6H2,1-5H3.
What are the key properties of N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine?
N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine has a molecular weight of 240.31 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 66019141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).