(2S,5S)-1-[2-(4-chloropyrazol-1-yl)ethyl]-2,5-dimethyl-4-prop-2-enylpiperazine

C14H23ClN4 — CID 164642648

IUPAC(2S,5S)-1-[2-(4-chloropyrazol-1-yl)ethyl]-2,5-dimethyl-4-prop-2-enylpiperazine
SMILESC=CCN1C[C@H](C)N(CCn2cc(Cl)cn2)C[C@@H]1C
InChIInChI=1S/C14H23ClN4/c1-4-5-17-9-13(3)18(10-12(17)2)6-7-19-11-14(15)8-16-19/h4,8,11-13H,1,5-7,9-10H2,2-3H3/t12-,13-/m0/s1
InChIKeySETUQRFKKDRZBT-STQMWFEESA-N
MW282.82 g/mol
LogP2.12
Rot. Bonds5

About (2S,5S)-1-[2-(4-chloropyrazol-1-yl)ethyl]-2,5-dimethyl-4-prop-2-enylpiperazine

(2S,5S)-1-[2-(4-chloropyrazol-1-yl)ethyl]-2,5-dimethyl-4-prop-2-enylpiperazine (PubChem CID 164642648) has the molecular formula C14H23ClN4 and a molecular weight of 282.82 g/mol. Its IUPAC name is (2S,5S)-1-[2-(4-chloropyrazol-1-yl)ethyl]-2,5-dimethyl-4-prop-2-enylpiperazine.

Molecular Properties

Compound Name(2S,5S)-1-[2-(4-chloropyrazol-1-yl)ethyl]-2,5-dimethyl-4-prop-2-enylpiperazine
PubChem CID164642648
Molecular FormulaC14H23ClN4
Molecular Weight282.82 g/mol
Exact Mass282.16
IUPAC Name(2S,5S)-1-[2-(4-chloropyrazol-1-yl)ethyl]-2,5-dimethyl-4-prop-2-enylpiperazine
SMILESC=CCN1C[C@H](C)N(CCn2cc(Cl)cn2)C[C@@H]1C
InChIInChI=1S/C14H23ClN4/c1-4-5-17-9-13(3)18(10-12(17)2)6-7-19-11-14(15)8-16-19/h4,8,11-13H,1,5-7,9-10H2,2-3H3/t12-,13-/m0/s1
InChIKeySETUQRFKKDRZBT-STQMWFEESA-N
XLogP2.12
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[2-(4-chloropyrazol-1-yl)ethyl]-2,5-dimethyl-4-prop-2-enylpiperazine?
The IUPAC name of (2S,5S)-1-[2-(4-chloropyrazol-1-yl)ethyl]-2,5-dimethyl-4-prop-2-enylpiperazine (CID 164642648) is (2S,5S)-1-[2-(4-chloropyrazol-1-yl)ethyl]-2,5-dimethyl-4-prop-2-enylpiperazine.
What is the SMILES notation for (2S,5S)-1-[2-(4-chloropyrazol-1-yl)ethyl]-2,5-dimethyl-4-prop-2-enylpiperazine?
The canonical SMILES for (2S,5S)-1-[2-(4-chloropyrazol-1-yl)ethyl]-2,5-dimethyl-4-prop-2-enylpiperazine is C=CCN1C[C@H](C)N(CCn2cc(Cl)cn2)C[C@@H]1C.
What is the InChIKey of (2S,5S)-1-[2-(4-chloropyrazol-1-yl)ethyl]-2,5-dimethyl-4-prop-2-enylpiperazine?
The InChIKey is SETUQRFKKDRZBT-STQMWFEESA-N. The full InChI is InChI=1S/C14H23ClN4/c1-4-5-17-9-13(3)18(10-12(17)2)6-7-19-11-14(15)8-16-19/h4,8,11-13H,1,5-7,9-10H2,2-3H3/t12-,13-/m0/s1.
What are the key properties of (2S,5S)-1-[2-(4-chloropyrazol-1-yl)ethyl]-2,5-dimethyl-4-prop-2-enylpiperazine?
(2S,5S)-1-[2-(4-chloropyrazol-1-yl)ethyl]-2,5-dimethyl-4-prop-2-enylpiperazine has a molecular weight of 282.82 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[2-(4-chloropyrazol-1-yl)ethyl]-2,5-dimethyl-4-prop-2-enylpiperazine is sourced from PubChem (CID 164642648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).