3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine

C13H24N4O2 — CID 63198351

IUPAC3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine
SMILESCCNC(C)C(c1c([N+](=O)[O-])c(C)nn1C)C(C)C
InChIInChI=1S/C13H24N4O2/c1-7-14-9(4)11(8(2)3)13-12(17(18)19)10(5)15-16(13)6/h8-9,11,14H,7H2,1-6H3
InChIKeyVWXJCTJXWIMHLH-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.37
Rot. Bonds6

About 3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine

3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine (PubChem CID 63198351) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine.

Molecular Properties

Compound Name3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine
PubChem CID63198351
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine
SMILESCCNC(C)C(c1c([N+](=O)[O-])c(C)nn1C)C(C)C
InChIInChI=1S/C13H24N4O2/c1-7-14-9(4)11(8(2)3)13-12(17(18)19)10(5)15-16(13)6/h8-9,11,14H,7H2,1-6H3
InChIKeyVWXJCTJXWIMHLH-UHFFFAOYSA-N
XLogP2.37
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.37
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

N-ethyl-4-methyl-3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)pentan-2-amine
CID 66029595
5-(2-chloro-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66012872
5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66012873
3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol
CID 63201638
N,4-dimethyl-3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-2-amine
CID 66012148
2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid
CID 104571810
N-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66025924
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
CID 115644085
1-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913295
5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole
CID 66028056
4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol
CID 66023937
N-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine
CID 66017358

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine?
The IUPAC name of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine (CID 63198351) is 3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine.
What is the SMILES notation for 3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine?
The canonical SMILES for 3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine is CCNC(C)C(c1c([N+](=O)[O-])c(C)nn1C)C(C)C.
What is the InChIKey of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine?
The InChIKey is VWXJCTJXWIMHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-7-14-9(4)11(8(2)3)13-12(17(18)19)10(5)15-16(13)6/h8-9,11,14H,7H2,1-6H3.
What are the key properties of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine?
3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine has a molecular weight of 268.36 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine is sourced from PubChem (CID 63198351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).