[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone

C13H20ClN3O — CID 114801021

IUPAC[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2CCC(CCCl)C2)n(C)n1
InChIInChI=1S/C13H20ClN3O/c1-3-11-8-12(16(2)15-11)13(18)17-7-5-10(9-17)4-6-14/h8,10H,3-7,9H2,1-2H3
InChIKeyWUGDHKOSOFRUFE-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.07
Rot. Bonds4

About [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone

[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone (PubChem CID 114801021) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
PubChem CID114801021
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2CCC(CCCl)C2)n(C)n1
InChIInChI=1S/C13H20ClN3O/c1-3-11-8-12(16(2)15-11)13(18)17-7-5-10(9-17)4-6-14/h8,10H,3-7,9H2,1-2H3
InChIKeyWUGDHKOSOFRUFE-UHFFFAOYSA-N
XLogP2.07
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 80677421
[4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 80678289
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 79409981
[3-(2-aminoethyl)pyrrolidin-1-yl]-(1,3-diethylpyrazol-5-yl)methanone
CID 114802193
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 114960250
(3-ethyl-1-methylpyrazol-5-yl)-pyrrolidin-1-ylmethanone
CID 66120347
(3R)-1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 81119737
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 66120757
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 66211216
(2,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66128203
[2-(aminomethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 66121292
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone
CID 114801176

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone (CID 114801021) is [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone is CCc1cc(C(=O)N2CCC(CCCl)C2)n(C)n1.
What is the InChIKey of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The InChIKey is WUGDHKOSOFRUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-3-11-8-12(16(2)15-11)13(18)17-7-5-10(9-17)4-6-14/h8,10H,3-7,9H2,1-2H3.
What are the key properties of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone has a molecular weight of 269.78 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 114801021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).