(4-aminocyclopent-2-en-1-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone

C13H19BrN4O — CID 114669933

IUPAC(4-aminocyclopent-2-en-1-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
SMILESCN(C)CCn1ncc(Br)c1C(=O)C1C=CC(N)C1
InChIInChI=1S/C13H19BrN4O/c1-17(2)5-6-18-12(11(14)8-16-18)13(19)9-3-4-10(15)7-9/h3-4,8-10H,5-7,15H2,1-2H3
InChIKeySHPCVSLVDXADRF-UHFFFAOYSA-N
MW327.23 g/mol
LogP1.29
Rot. Bonds5

About (4-aminocyclopent-2-en-1-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone

(4-aminocyclopent-2-en-1-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone (PubChem CID 114669933) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is (4-aminocyclopent-2-en-1-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-aminocyclopent-2-en-1-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
PubChem CID114669933
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC Name(4-aminocyclopent-2-en-1-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
SMILESCN(C)CCn1ncc(Br)c1C(=O)C1C=CC(N)C1
InChIInChI=1S/C13H19BrN4O/c1-17(2)5-6-18-12(11(14)8-16-18)13(19)9-3-4-10(15)7-9/h3-4,8-10H,5-7,15H2,1-2H3
InChIKeySHPCVSLVDXADRF-UHFFFAOYSA-N
XLogP1.29
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115804218
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone
CID 114640708
(4-aminocyclopent-2-en-1-yl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114669928
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(oxolan-3-yl)methanone
CID 114640598
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone
CID 114642013
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone
CID 114669133
(1-aminocyclopropyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669527
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylpropan-1-one
CID 115804269
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone
CID 103455930
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one
CID 114639529
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-methylcyclopentyl)methanone
CID 115804119
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-bromophenyl)methanone
CID 114638819

Frequently Asked Questions

What is the IUPAC name of (4-aminocyclopent-2-en-1-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
The IUPAC name of (4-aminocyclopent-2-en-1-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone (CID 114669933) is (4-aminocyclopent-2-en-1-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone.
What is the SMILES notation for (4-aminocyclopent-2-en-1-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
The canonical SMILES for (4-aminocyclopent-2-en-1-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone is CN(C)CCn1ncc(Br)c1C(=O)C1C=CC(N)C1.
What is the InChIKey of (4-aminocyclopent-2-en-1-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
The InChIKey is SHPCVSLVDXADRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c1-17(2)5-6-18-12(11(14)8-16-18)13(19)9-3-4-10(15)7-9/h3-4,8-10H,5-7,15H2,1-2H3.
What are the key properties of (4-aminocyclopent-2-en-1-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
(4-aminocyclopent-2-en-1-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone has a molecular weight of 327.23 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminocyclopent-2-en-1-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone is sourced from PubChem (CID 114669933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).