(E)-3-(1,5-dimethylpyrazol-4-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one

C19H23N3O2 — CID 109468535

IUPAC(E)-3-(1,5-dimethylpyrazol-4-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2ccc(N3CCC(O)CC3)cc2)cnn1C
InChIInChI=1S/C19H23N3O2/c1-14-16(13-20-21(14)2)5-8-19(24)15-3-6-17(7-4-15)22-11-9-18(23)10-12-22/h3-8,13,18,23H,9-12H2,1-2H3/b8-5+
InChIKeyBLKGBJBOPNPTCM-VMPITWQZSA-N
MW325.41 g/mol
LogP2.59
Rot. Bonds4

About (E)-3-(1,5-dimethylpyrazol-4-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one

(E)-3-(1,5-dimethylpyrazol-4-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 109468535) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (E)-3-(1,5-dimethylpyrazol-4-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,5-dimethylpyrazol-4-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
PubChem CID109468535
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(E)-3-(1,5-dimethylpyrazol-4-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2ccc(N3CCC(O)CC3)cc2)cnn1C
InChIInChI=1S/C19H23N3O2/c1-14-16(13-20-21(14)2)5-8-19(24)15-3-6-17(7-4-15)22-11-9-18(23)10-12-22/h3-8,13,18,23H,9-12H2,1-2H3/b8-5+
InChIKeyBLKGBJBOPNPTCM-VMPITWQZSA-N
XLogP2.59
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one (CID 109468535) is (E)-3-(1,5-dimethylpyrazol-4-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one is Cc1c(/C=C/C(=O)c2ccc(N3CCC(O)CC3)cc2)cnn1C.
What is the InChIKey of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is BLKGBJBOPNPTCM-VMPITWQZSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-14-16(13-20-21(14)2)5-8-19(24)15-3-6-17(7-4-15)22-11-9-18(23)10-12-22/h3-8,13,18,23H,9-12H2,1-2H3/b8-5+.
What are the key properties of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one?
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 325.41 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 109468535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).