N-tert-butyl-2-[(3-nitropyrazol-1-yl)methyl]prop-2-en-1-amine

C11H18N4O2 — CID 103072102

IUPACN-tert-butyl-2-[(3-nitropyrazol-1-yl)methyl]prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H18N4O2/c1-9(7-12-11(2,3)4)8-14-6-5-10(13-14)15(16)17/h5-6,12H,1,7-8H2,2-4H3
InChIKeyIPHVNQFYXHARSK-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.74
Rot. Bonds5

About N-tert-butyl-2-[(3-nitropyrazol-1-yl)methyl]prop-2-en-1-amine

N-tert-butyl-2-[(3-nitropyrazol-1-yl)methyl]prop-2-en-1-amine (PubChem CID 103072102) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-nitropyrazol-1-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-nitropyrazol-1-yl)methyl]prop-2-en-1-amine
PubChem CID103072102
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC NameN-tert-butyl-2-[(3-nitropyrazol-1-yl)methyl]prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H18N4O2/c1-9(7-12-11(2,3)4)8-14-6-5-10(13-14)15(16)17/h5-6,12H,1,7-8H2,2-4H3
InChIKeyIPHVNQFYXHARSK-UHFFFAOYSA-N
XLogP1.74
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethyl-2-hydroxybutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 65114080
2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid
CID 79629862
1-(3-nitropyrazol-1-yl)pentan-2-one
CID 62041636
3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 66003089
N-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 55082351
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one
CID 103073017
N-tert-butyl-2-(pyrazol-1-ylmethyl)prop-2-en-1-amine
CID 103071542
N-[2-(2-methylprop-2-enoxy)ethyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 115700396
1-(bromomethyl)-3-nitropyrazole
CID 58266069
2-(3-nitropyrazol-1-yl)ethanimidamide
CID 75480582
N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521512
N-cyclopropyl-2-(3-nitropyrazol-1-yl)acetamide
CID 19521509

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-nitropyrazol-1-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-tert-butyl-2-[(3-nitropyrazol-1-yl)methyl]prop-2-en-1-amine (CID 103072102) is N-tert-butyl-2-[(3-nitropyrazol-1-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(3-nitropyrazol-1-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-tert-butyl-2-[(3-nitropyrazol-1-yl)methyl]prop-2-en-1-amine is C=C(CNC(C)(C)C)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of N-tert-butyl-2-[(3-nitropyrazol-1-yl)methyl]prop-2-en-1-amine?
The InChIKey is IPHVNQFYXHARSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-9(7-12-11(2,3)4)8-14-6-5-10(13-14)15(16)17/h5-6,12H,1,7-8H2,2-4H3.
What are the key properties of N-tert-butyl-2-[(3-nitropyrazol-1-yl)methyl]prop-2-en-1-amine?
N-tert-butyl-2-[(3-nitropyrazol-1-yl)methyl]prop-2-en-1-amine has a molecular weight of 238.29 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-nitropyrazol-1-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 103072102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).