[2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone

C12H18ClN3O — CID 63396194

IUPAC[2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCCC2CCCCl)cn1
InChIInChI=1S/C12H18ClN3O/c1-15-9-10(8-14-15)12(17)16-7-3-5-11(16)4-2-6-13/h8-9,11H,2-7H2,1H3
InChIKeyHYSZWNGMEJOTFK-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.04
Rot. Bonds4

About [2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone

[2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 63396194) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is [2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID63396194
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name[2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCCC2CCCCl)cn1
InChIInChI=1S/C12H18ClN3O/c1-15-9-10(8-14-15)12(17)16-7-3-5-11(16)4-2-6-13/h8-9,11H,2-7H2,1H3
InChIKeyHYSZWNGMEJOTFK-UHFFFAOYSA-N
XLogP2.04
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.04
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

[2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922712
(1-methylpyrazol-4-yl)-[(2R)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone
CID 125014760
(4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 63396240
(1-methylpyrazol-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603553
[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 97139701
(4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 113397336
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone
CID 42919961
[2-(3-chloropropyl)pyrrolidin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 66472291
1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 63396877
[2-(3-chloropropyl)pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone
CID 63396360
2-[(2R)-1-(5-chloropyridine-2-carbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 97248069
2-[1-(5-chloropyridine-2-carbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 75393457

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone (CID 63396194) is [2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CCCC2CCCCl)cn1.
What is the InChIKey of [2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is HYSZWNGMEJOTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-15-9-10(8-14-15)12(17)16-7-3-5-11(16)4-2-6-13/h8-9,11H,2-7H2,1H3.
What are the key properties of [2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
[2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 255.75 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 63396194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).