N'-[(4-bromopyrazol-1-yl)methyl]-N-methylbutane-1,4-diamine

C9H17BrN4 — CID 143090207

IUPACN'-[(4-bromopyrazol-1-yl)methyl]-N-methylbutane-1,4-diamine
SMILESCNCCCCNCn1cc(Br)cn1
InChIInChI=1S/C9H17BrN4/c1-11-4-2-3-5-12-8-14-7-9(10)6-13-14/h6-7,11-12H,2-5,8H2,1H3
InChIKeyMNBZNFUUEVLJQN-UHFFFAOYSA-N
MW261.17 g/mol
LogP1.19
Rot. Bonds7

About N'-[(4-bromopyrazol-1-yl)methyl]-N-methylbutane-1,4-diamine

N'-[(4-bromopyrazol-1-yl)methyl]-N-methylbutane-1,4-diamine (PubChem CID 143090207) has the molecular formula C9H17BrN4 and a molecular weight of 261.17 g/mol. Its IUPAC name is N'-[(4-bromopyrazol-1-yl)methyl]-N-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[(4-bromopyrazol-1-yl)methyl]-N-methylbutane-1,4-diamine
PubChem CID143090207
Molecular FormulaC9H17BrN4
Molecular Weight261.17 g/mol
Exact Mass260.06
IUPAC NameN'-[(4-bromopyrazol-1-yl)methyl]-N-methylbutane-1,4-diamine
SMILESCNCCCCNCn1cc(Br)cn1
InChIInChI=1S/C9H17BrN4/c1-11-4-2-3-5-12-8-14-7-9(10)6-13-14/h6-7,11-12H,2-5,8H2,1H3
InChIKeyMNBZNFUUEVLJQN-UHFFFAOYSA-N
XLogP1.19
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-1H-pyrazol-1-yl)butan-1-amine
CID 61036420
N-[2-(4-bromopyrazol-1-yl)ethyl]propan-1-amine
CID 61387869
3-(4-bromopyrazol-1-yl)-N-ethylpropan-1-amine
CID 61387884
4-(4-bromopyrazol-1-yl)-N-ethylbutan-1-amine
CID 62441729
N,N'-di(propan-2-yl)-1-pyrazol-1-ylmethanediamine
CID 118360201
N-methyl-1-[1-(methylaminomethyl)pyrazol-4-yl]methanamine
CID 129143283
1-(4-bromopyrazol-1-yl)-N-(2-methoxyethyl)ethanamine
CID 141241176
4-Bromo-1-propan-2-ylpyrazole;pyrrolidine
CID 143154438
[(E)-2-bromo-3-iminoprop-1-enyl]-(4-bromopyrazole-1-carboximidoyl)azanium
CID 155700962
N-methyl-1-(4-methylpyrazol-1-yl)methanamine
CID 156141189
5-amino-4-bromo-N,N'-diethylpyrazole-1-carboximidamide
CID 156481999
3-(4-bromopyrazol-1-yl)-N-methylcyclobutan-1-amine
CID 172494205

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromopyrazol-1-yl)methyl]-N-methylbutane-1,4-diamine?
The IUPAC name of N'-[(4-bromopyrazol-1-yl)methyl]-N-methylbutane-1,4-diamine (CID 143090207) is N'-[(4-bromopyrazol-1-yl)methyl]-N-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[(4-bromopyrazol-1-yl)methyl]-N-methylbutane-1,4-diamine?
The canonical SMILES for N'-[(4-bromopyrazol-1-yl)methyl]-N-methylbutane-1,4-diamine is CNCCCCNCn1cc(Br)cn1.
What is the InChIKey of N'-[(4-bromopyrazol-1-yl)methyl]-N-methylbutane-1,4-diamine?
The InChIKey is MNBZNFUUEVLJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrN4/c1-11-4-2-3-5-12-8-14-7-9(10)6-13-14/h6-7,11-12H,2-5,8H2,1H3.
What are the key properties of N'-[(4-bromopyrazol-1-yl)methyl]-N-methylbutane-1,4-diamine?
N'-[(4-bromopyrazol-1-yl)methyl]-N-methylbutane-1,4-diamine has a molecular weight of 261.17 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromopyrazol-1-yl)methyl]-N-methylbutane-1,4-diamine is sourced from PubChem (CID 143090207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).