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

C14H26N4O2 — CID 66013325

IUPACN-ethyl-3-methyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine
SMILESCCNC(Cc1c([N+](=O)[O-])c(C(C)C)nn1C)C(C)C
InChIInChI=1S/C14H26N4O2/c1-7-15-11(9(2)3)8-12-14(18(19)20)13(10(4)5)16-17(12)6/h9-11,15H,7-8H2,1-6H3
InChIKeyIKRJRRSBHZWCNR-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.63
Rot. Bonds7

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

N-ethyl-3-methyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine (PubChem CID 66013325) has the molecular formula C14H26N4O2 and a molecular weight of 282.39 g/mol. Its IUPAC name is N-ethyl-3-methyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine
PubChem CID66013325
Molecular FormulaC14H26N4O2
Molecular Weight282.39 g/mol
Exact Mass282.21
IUPAC NameN-ethyl-3-methyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine
SMILESCCNC(Cc1c([N+](=O)[O-])c(C(C)C)nn1C)C(C)C
InChIInChI=1S/C14H26N4O2/c1-7-15-11(9(2)3)8-12-14(18(19)20)13(10(4)5)16-17(12)6/h9-11,15H,7-8H2,1-6H3
InChIKeyIKRJRRSBHZWCNR-UHFFFAOYSA-N
XLogP2.63
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.63
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

5-(2-chlorobutyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
CID 66013331
3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine
CID 66010785
N-methyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)pentan-2-amine
CID 66013524
5-(2-bromo-3-methoxypropyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
CID 66012350
N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019141
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one
CID 66012930
5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
CID 66011378
N,4-dimethyl-3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-2-amine
CID 66012148
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
CID 7174458
O-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 79426492
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
CID 45097304
3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine
CID 63198351

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine?
The IUPAC name of N-ethyl-3-methyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine (CID 66013325) is N-ethyl-3-methyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine.
What is the SMILES notation for N-ethyl-3-methyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine?
The canonical SMILES for N-ethyl-3-methyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine is CCNC(Cc1c([N+](=O)[O-])c(C(C)C)nn1C)C(C)C.
What is the InChIKey of N-ethyl-3-methyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine?
The InChIKey is IKRJRRSBHZWCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2/c1-7-15-11(9(2)3)8-12-14(18(19)20)13(10(4)5)16-17(12)6/h9-11,15H,7-8H2,1-6H3.
What are the key properties of N-ethyl-3-methyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine?
N-ethyl-3-methyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine has a molecular weight of 282.39 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine is sourced from PubChem (CID 66013325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).