(4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine

C13H22BrN5 — CID 143803584

IUPAC(4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine
SMILESCCCCNCCC/C=N/c1ccnn1/C(N)=C/Br
InChIInChI=1S/C13H22BrN5/c1-2-3-7-16-8-4-5-9-17-13-6-10-18-19(13)12(15)11-14/h6,9-11,16H,2-5,7-8,15H2,1H3/b12-11+,17-9+
InChIKeyHEUOQABYGBCLHG-UPMJEZSJSA-N
MW328.26 g/mol
LogP2.86
Rot. Bonds9

About (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine

(4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine (PubChem CID 143803584) has the molecular formula C13H22BrN5 and a molecular weight of 328.26 g/mol. Its IUPAC name is (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine.

Molecular Properties

Compound Name(4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine
PubChem CID143803584
Molecular FormulaC13H22BrN5
Molecular Weight328.26 g/mol
Exact Mass327.11
IUPAC Name(4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine
SMILESCCCCNCCC/C=N/c1ccnn1/C(N)=C/Br
InChIInChI=1S/C13H22BrN5/c1-2-3-7-16-8-4-5-9-17-13-6-10-18-19(13)12(15)11-14/h6,9-11,16H,2-5,7-8,15H2,1H3/b12-11+,17-9+
InChIKeyHEUOQABYGBCLHG-UPMJEZSJSA-N
XLogP2.86
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-1H-pyrazol-5-amine
CID 337310
1-(propan-2-yl)-1H-pyrazol-5-amine
CID 1090341
1-(butan-2-yl)-1H-pyrazol-5-amine
CID 3762483
1-(2-methylpropyl)-1H-pyrazol-5-amine
CID 4962021
2-Piperidin-4-yl-2H-pyrazol-3-ylamine
CID 649859
1-Butyl-1H-pyrazol-5-amine
CID 642216
1-Propyl-1H-pyrazol-5-amine
CID 1084923
1-(2-fluoroethyl)-1H-pyrazol-5-amine
CID 21904553
1-(tert-Butyl)-1H-pyrazol-5-amine
CID 39869098
N,1-dimethyl-1H-pyrazol-5-amine
CID 54594771
N-ethyl-1-methyl-1H-pyrazol-3-amine
CID 60809330
N-methyl-1-(propan-2-yl)-1H-pyrazol-5-amine
CID 63090550

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine?
The IUPAC name of (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine (CID 143803584) is (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine.
What is the SMILES notation for (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine?
The canonical SMILES for (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine is CCCCNCCC/C=N/c1ccnn1/C(N)=C/Br.
What is the InChIKey of (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine?
The InChIKey is HEUOQABYGBCLHG-UPMJEZSJSA-N. The full InChI is InChI=1S/C13H22BrN5/c1-2-3-7-16-8-4-5-9-17-13-6-10-18-19(13)12(15)11-14/h6,9-11,16H,2-5,7-8,15H2,1H3/b12-11+,17-9+.
What are the key properties of (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine?
(4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine has a molecular weight of 328.26 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[2-[(E)-1-amino-2-bromoethenyl]pyrazol-3-yl]imino-N-butylbutan-1-amine is sourced from PubChem (CID 143803584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).