7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one

C14H25BrN4O — CID 114668255

IUPAC7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one
SMILESCN(C)CCn1ncc(Br)c1C(=O)CCCCCCN
InChIInChI=1S/C14H25BrN4O/c1-18(2)9-10-19-14(12(15)11-17-19)13(20)7-5-3-4-6-8-16/h11H,3-10,16H2,1-2H3
InChIKeyPEDMVRWSXLNLIV-UHFFFAOYSA-N
MW345.29 g/mol
LogP2.30
Rot. Bonds10

About 7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one

7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one (PubChem CID 114668255) has the molecular formula C14H25BrN4O and a molecular weight of 345.29 g/mol. Its IUPAC name is 7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one.

Molecular Properties

Compound Name7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one
PubChem CID114668255
Molecular FormulaC14H25BrN4O
Molecular Weight345.29 g/mol
Exact Mass344.12
IUPAC Name7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one
SMILESCN(C)CCn1ncc(Br)c1C(=O)CCCCCCN
InChIInChI=1S/C14H25BrN4O/c1-18(2)9-10-19-14(12(15)11-17-19)13(20)7-5-3-4-6-8-16/h11H,3-10,16H2,1-2H3
InChIKeyPEDMVRWSXLNLIV-UHFFFAOYSA-N
XLogP2.30
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one
CID 114668172
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one
CID 114639529
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-propoxypropan-1-one
CID 105130446
3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one
CID 114669539
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one
CID 114668211
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105130436
[1-(aminomethyl)cyclohexyl]-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114670687
(1-aminocyclopropyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669527
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone
CID 114641638
6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one
CID 114668173
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-bromophenyl)methanone
CID 114638819
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114639889

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one?
The IUPAC name of 7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one (CID 114668255) is 7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one.
What is the SMILES notation for 7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one?
The canonical SMILES for 7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one is CN(C)CCn1ncc(Br)c1C(=O)CCCCCCN.
What is the InChIKey of 7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one?
The InChIKey is PEDMVRWSXLNLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN4O/c1-18(2)9-10-19-14(12(15)11-17-19)13(20)7-5-3-4-6-8-16/h11H,3-10,16H2,1-2H3.
What are the key properties of 7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one?
7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one has a molecular weight of 345.29 g/mol, XLogP of 2.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one is sourced from PubChem (CID 114668255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).