[3-(chloromethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone

C15H16ClN3O — CID 63396082

IUPAC[3-(chloromethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)c1)N1CCC(CCl)C1
InChIInChI=1S/C15H16ClN3O/c16-8-12-6-7-18(10-12)15(20)13-9-17-19(11-13)14-4-2-1-3-5-14/h1-5,9,11-12H,6-8,10H2
InChIKeyVJQYYAJZVBPIMD-UHFFFAOYSA-N
MW289.77 g/mol
LogP2.57
Rot. Bonds3

About [3-(chloromethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone

[3-(chloromethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone (PubChem CID 63396082) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is [3-(chloromethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(chloromethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
PubChem CID63396082
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name[3-(chloromethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)c1)N1CCC(CCl)C1
InChIInChI=1S/C15H16ClN3O/c16-8-12-6-7-18(10-12)15(20)13-9-17-19(11-13)14-4-2-1-3-5-14/h1-5,9,11-12H,6-8,10H2
InChIKeyVJQYYAJZVBPIMD-UHFFFAOYSA-N
XLogP2.57
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.57
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

[1-(1-phenylpyrazole-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 119075063
(4-aminopiperidin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 28742248
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone
CID 119412281
azepan-1-yl-(1-phenylpyrazol-4-yl)methanone
CID 60667576
[(3R)-3-methylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 81426790
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 66260903
1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid
CID 154739511
(3-amino-4-cyclopropylpyrrolidin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 156605171
(1-phenylpyrazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 126466165
(3-amino-4-methylpyrrolidin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 103575963
(1-phenylpyrazol-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226792
[1-(3-chlorophenyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124684827

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone?
The IUPAC name of [3-(chloromethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone (CID 63396082) is [3-(chloromethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for [3-(chloromethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone?
The canonical SMILES for [3-(chloromethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone is O=C(c1cnn(-c2ccccc2)c1)N1CCC(CCl)C1.
What is the InChIKey of [3-(chloromethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone?
The InChIKey is VJQYYAJZVBPIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c16-8-12-6-7-18(10-12)15(20)13-9-17-19(11-13)14-4-2-1-3-5-14/h1-5,9,11-12H,6-8,10H2.
What are the key properties of [3-(chloromethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone?
[3-(chloromethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone has a molecular weight of 289.77 g/mol, XLogP of 2.57, 3 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-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 63396082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).