N-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine

C12H13BrN4O2S — CID 47301903

IUPACN-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine
SMILESO=[N+]([O-])c1nn(CN(Cc2cccs2)C2CC2)cc1Br
InChIInChI=1S/C12H13BrN4O2S/c13-11-7-16(14-12(11)17(18)19)8-15(9-3-4-9)6-10-2-1-5-20-10/h1-2,5,7,9H,3-4,6,8H2
InChIKeyQKJUNLWGUQYDDL-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.24
Rot. Bonds6

About N-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine

N-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine (PubChem CID 47301903) has the molecular formula C12H13BrN4O2S and a molecular weight of 357.23 g/mol. Its IUPAC name is N-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine
PubChem CID47301903
Molecular FormulaC12H13BrN4O2S
Molecular Weight357.23 g/mol
Exact Mass355.99
IUPAC NameN-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine
SMILESO=[N+]([O-])c1nn(CN(Cc2cccs2)C2CC2)cc1Br
InChIInChI=1S/C12H13BrN4O2S/c13-11-7-16(14-12(11)17(18)19)8-15(9-3-4-9)6-10-2-1-5-20-10/h1-2,5,7,9H,3-4,6,8H2
InChIKeyQKJUNLWGUQYDDL-UHFFFAOYSA-N
XLogP3.24
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine?
The IUPAC name of N-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine (CID 47301903) is N-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine.
What is the SMILES notation for N-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine?
The canonical SMILES for N-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine is O=[N+]([O-])c1nn(CN(Cc2cccs2)C2CC2)cc1Br.
What is the InChIKey of N-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine?
The InChIKey is QKJUNLWGUQYDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2S/c13-11-7-16(14-12(11)17(18)19)8-15(9-3-4-9)6-10-2-1-5-20-10/h1-2,5,7,9H,3-4,6,8H2.
What are the key properties of N-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine?
N-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine has a molecular weight of 357.23 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine is sourced from PubChem (CID 47301903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).