(2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol

C15H18ClN3O — CID 135304316

IUPAC(2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol
SMILESO[C@H]1CCCN[C@@H]1/C=C/Cn1ncc2ccc(Cl)cc21
InChIInChI=1S/C15H18ClN3O/c16-12-6-5-11-10-18-19(14(11)9-12)8-2-3-13-15(20)4-1-7-17-13/h2-3,5-6,9-10,13,15,17,20H,1,4,7-8H2/b3-2+/t13-,15+/m1/s1
InChIKeyZQSKEMMCYUBVTP-DQNOIUNYSA-N
MW291.78 g/mol
LogP2.36
Rot. Bonds3

About (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol

(2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol (PubChem CID 135304316) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol
PubChem CID135304316
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name(2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol
SMILESO[C@H]1CCCN[C@@H]1/C=C/Cn1ncc2ccc(Cl)cc21
InChIInChI=1S/C15H18ClN3O/c16-12-6-5-11-10-18-19(14(11)9-12)8-2-3-13-15(20)4-1-7-17-13/h2-3,5-6,9-10,13,15,17,20H,1,4,7-8H2/b3-2+/t13-,15+/m1/s1
InChIKeyZQSKEMMCYUBVTP-DQNOIUNYSA-N
XLogP2.36
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.36
H-Bond Donors ≤ 52
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 (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol?
The IUPAC name of (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol (CID 135304316) is (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol.
What is the SMILES notation for (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol?
The canonical SMILES for (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol is O[C@H]1CCCN[C@@H]1/C=C/Cn1ncc2ccc(Cl)cc21.
What is the InChIKey of (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol?
The InChIKey is ZQSKEMMCYUBVTP-DQNOIUNYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c16-12-6-5-11-10-18-19(14(11)9-12)8-2-3-13-15(20)4-1-7-17-13/h2-3,5-6,9-10,13,15,17,20H,1,4,7-8H2/b3-2+/t13-,15+/m1/s1.
What are the key properties of (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol?
(2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol has a molecular weight of 291.78 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol is sourced from PubChem (CID 135304316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).