[3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone

C10H14ClN3O — CID 103122422

IUPAC[3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2CCC(CCl)C2)n1
InChIInChI=1S/C10H14ClN3O/c1-13-4-3-9(12-13)10(15)14-5-2-8(6-11)7-14/h3-4,8H,2,5-7H2,1H3
InChIKeyGYPFYDVGOKYKTD-UHFFFAOYSA-N
MW227.69 g/mol
LogP1.12
Rot. Bonds2

About [3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone

[3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 103122422) has the molecular formula C10H14ClN3O and a molecular weight of 227.69 g/mol. Its IUPAC name is [3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID103122422
Molecular FormulaC10H14ClN3O
Molecular Weight227.69 g/mol
Exact Mass227.08
IUPAC Name[3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2CCC(CCl)C2)n1
InChIInChI=1S/C10H14ClN3O/c1-13-4-3-9(12-13)10(15)14-5-2-8(6-11)7-14/h3-4,8H,2,5-7H2,1H3
InChIKeyGYPFYDVGOKYKTD-UHFFFAOYSA-N
XLogP1.12
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.12
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-(chloromethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103122381
[4-(aminomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103115889
(1-methylpyrazol-3-yl)-[3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 127245559
[3-(bromomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103122473
(3-methylazetidin-1-yl)-(1-methylpyrazol-3-yl)methanone
CID 123809651
[3-ethyl-4-(ethylamino)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103115707
(1-methylpyrazol-3-yl)-[4-(1,3-thiazol-2-ylmethyl)piperidin-1-yl]methanone
CID 95824418
(1-methylpyrazol-3-yl)-[(3R)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]methanone
CID 95827833
[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone
CID 124813293
(1-methylpyrazol-3-yl)-[(3S)-3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]methanone
CID 124943393
(4-methylpiperazin-1-yl)-(1-methylpyrazol-3-yl)methanone
CID 2172453
(1-methylpyrazol-3-yl)-piperidin-1-ylmethanone
CID 19577577

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone (CID 103122422) is [3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone is Cn1ccc(C(=O)N2CCC(CCl)C2)n1.
What is the InChIKey of [3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is GYPFYDVGOKYKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O/c1-13-4-3-9(12-13)10(15)14-5-2-8(6-11)7-14/h3-4,8H,2,5-7H2,1H3.
What are the key properties of [3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
[3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 227.69 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 103122422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).