(3,6-dichloro-2-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone

C13H13Cl2N3O — CID 61052302

IUPAC(3,6-dichloro-2-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2nc(Cl)ccc2Cl)CC1
InChIInChI=1S/C13H13Cl2N3O/c1-2-5-17-6-8-18(9-7-17)13(19)12-10(14)3-4-11(15)16-12/h1,3-4H,5-9H2
InChIKeyRINRDOTUHGLCNI-UHFFFAOYSA-N
MW298.17 g/mol
LogP1.78
Rot. Bonds2

About (3,6-dichloro-2-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone

(3,6-dichloro-2-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone (PubChem CID 61052302) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is (3,6-dichloro-2-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3,6-dichloro-2-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
PubChem CID61052302
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name(3,6-dichloro-2-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2nc(Cl)ccc2Cl)CC1
InChIInChI=1S/C13H13Cl2N3O/c1-2-5-17-6-8-18(9-7-17)13(19)12-10(14)3-4-11(15)16-12/h1,3-4H,5-9H2
InChIKeyRINRDOTUHGLCNI-UHFFFAOYSA-N
XLogP1.78
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(6-chloropyrazin-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 106551233
(3,6-dichloro-2-pyridinyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 34563260
(3,6-dichloro-2-pyridinyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 39952378
(3,6-dichloro-2-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51148520
(3,6-dichloro-2-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103723510
(3,6-dichloro-2-pyridinyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62941925
(3,6-dichloro-2-pyridinyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 103677851
(3,6-dichloro-2-pyridinyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 63633965
1-[4-(3,6-dichloropyridine-2-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55564617
(4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 54905926
(5-chloro-1,3,4-thiadiazol-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 80624872
(3,6-dichloro-2-pyridinyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61051195

Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-2-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The IUPAC name of (3,6-dichloro-2-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone (CID 61052302) is (3,6-dichloro-2-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone.
What is the SMILES notation for (3,6-dichloro-2-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The canonical SMILES for (3,6-dichloro-2-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone is C#CCN1CCN(C(=O)c2nc(Cl)ccc2Cl)CC1.
What is the InChIKey of (3,6-dichloro-2-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The InChIKey is RINRDOTUHGLCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c1-2-5-17-6-8-18(9-7-17)13(19)12-10(14)3-4-11(15)16-12/h1,3-4H,5-9H2.
What are the key properties of (3,6-dichloro-2-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
(3,6-dichloro-2-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone has a molecular weight of 298.17 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-2-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone is sourced from PubChem (CID 61052302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).