3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine

C11H13BrN4O3 — CID 170878751

IUPAC3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine
SMILESNCCCc1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
InChIInChI=1S/C11H13BrN4O3/c12-10-7-15(14-11(10)16(17)18)6-9-4-3-8(19-9)2-1-5-13/h3-4,7H,1-2,5-6,13H2
InChIKeyFZYZLDAYVSEYND-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.09
Rot. Bonds6

About 3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine

3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine (PubChem CID 170878751) has the molecular formula C11H13BrN4O3 and a molecular weight of 329.15 g/mol. Its IUPAC name is 3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine
PubChem CID170878751
Molecular FormulaC11H13BrN4O3
Molecular Weight329.15 g/mol
Exact Mass328.02
IUPAC Name3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine
SMILESNCCCc1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
InChIInChI=1S/C11H13BrN4O3/c12-10-7-15(14-11(10)16(17)18)6-9-4-3-8(19-9)2-1-5-13/h3-4,7H,1-2,5-6,13H2
InChIKeyFZYZLDAYVSEYND-UHFFFAOYSA-N
XLogP2.09
TPSA100.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.09
H-Bond Donors ≤ 51
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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Related Compounds

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide
CID 19463436
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide
CID 19465140
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19465237
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine
CID 61175671
methyl 2-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]acetate
CID 19465211
(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544708
(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543295
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3,4-dichlorophenyl)furan-2-carboxamide
CID 19463467
N-(2-adamantyl)-5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19465130
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]thiophene-2-carbohydrazide
CID 63582401
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19465224
(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19567007

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine?
The IUPAC name of 3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine (CID 170878751) is 3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine is NCCCc1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1.
What is the InChIKey of 3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine?
The InChIKey is FZYZLDAYVSEYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O3/c12-10-7-15(14-11(10)16(17)18)6-9-4-3-8(19-9)2-1-5-13/h3-4,7H,1-2,5-6,13H2.
What are the key properties of 3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine?
3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine has a molecular weight of 329.15 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine is sourced from PubChem (CID 170878751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).