[3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone

C10H14BrN3O — CID 114801677

IUPAC[3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCC(CCBr)C1
InChIInChI=1S/C10H14BrN3O/c11-3-1-8-2-4-14(7-8)10(15)9-5-12-13-6-9/h5-6,8H,1-4,7H2,(H,12,13)
InChIKeyFXWAGBMJHGBTQS-UHFFFAOYSA-N
MW272.15 g/mol
LogP1.66
Rot. Bonds3

About [3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone

[3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone (PubChem CID 114801677) has the molecular formula C10H14BrN3O and a molecular weight of 272.15 g/mol. Its IUPAC name is [3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
PubChem CID114801677
Molecular FormulaC10H14BrN3O
Molecular Weight272.15 g/mol
Exact Mass271.03
IUPAC Name[3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCC(CCBr)C1
InChIInChI=1S/C10H14BrN3O/c11-3-1-8-2-4-14(7-8)10(15)9-5-12-13-6-9/h5-6,8H,1-4,7H2,(H,12,13)
InChIKeyFXWAGBMJHGBTQS-UHFFFAOYSA-N
XLogP1.66
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(bromomethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80660595
[4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 43582926
[4-(methylaminomethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63250783
1H-pyrazol-4-yl-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 54877453
(4-chloropiperidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 63390634
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 114801684
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 114801630
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dihydroxyphenyl)methanone
CID 107729109
[4-(2-bromoethyl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80660526
(3-phenylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 62069692
(3-morpholin-4-ylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 63174828
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 114801549

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone?
The IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone (CID 114801677) is [3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone?
The canonical SMILES for [3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone is O=C(c1cn[nH]c1)N1CCC(CCBr)C1.
What is the InChIKey of [3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone?
The InChIKey is FXWAGBMJHGBTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O/c11-3-1-8-2-4-14(7-8)10(15)9-5-12-13-6-9/h5-6,8H,1-4,7H2,(H,12,13).
What are the key properties of [3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone?
[3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone has a molecular weight of 272.15 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 114801677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).