[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone

C12H19BrN4O — CID 114669133

IUPAC[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone
SMILESCN(C)CCn1ncc(Br)c1C(=O)C1CCNC1
InChIInChI=1S/C12H19BrN4O/c1-16(2)5-6-17-11(10(13)8-15-17)12(18)9-3-4-14-7-9/h8-9,14H,3-7H2,1-2H3
InChIKeyIHBXSYVIAKQDLQ-UHFFFAOYSA-N
MW315.22 g/mol
LogP1.00
Rot. Bonds5

About [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone (PubChem CID 114669133) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone.

Molecular Properties

Compound Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone
PubChem CID114669133
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone
SMILESCN(C)CCn1ncc(Br)c1C(=O)C1CCNC1
InChIInChI=1S/C12H19BrN4O/c1-16(2)5-6-17-11(10(13)8-15-17)12(18)9-3-4-14-7-9/h8-9,14H,3-7H2,1-2H3
InChIKeyIHBXSYVIAKQDLQ-UHFFFAOYSA-N
XLogP1.00
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone
CID 114640708
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]-(oxolan-3-yl)methanone
CID 114640598
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
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone
CID 114642013
(4-aminocyclopent-2-en-1-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669933
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone
CID 103450851
(1-aminocyclopropyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669527
[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
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1H-imidazol-2-yl)methanone
CID 114641669

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone?
The IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone (CID 114669133) is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone.
What is the SMILES notation for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone?
The canonical SMILES for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone is CN(C)CCn1ncc(Br)c1C(=O)C1CCNC1.
What is the InChIKey of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone?
The InChIKey is IHBXSYVIAKQDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-16(2)5-6-17-11(10(13)8-15-17)12(18)9-3-4-14-7-9/h8-9,14H,3-7H2,1-2H3.
What are the key properties of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone?
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone has a molecular weight of 315.22 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone is sourced from PubChem (CID 114669133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).