(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one

C13H19N3O2 — CID 43422077

IUPAC(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1nccc1/C=C/C(=O)N1CCCC(CO)C1
InChIInChI=1S/C13H19N3O2/c1-15-12(6-7-14-15)4-5-13(18)16-8-2-3-11(9-16)10-17/h4-7,11,17H,2-3,8-10H2,1H3/b5-4+
InChIKeyYGLKTAFWYFYXQD-SNAWJCMRSA-N
MW249.31 g/mol
LogP0.66
Rot. Bonds3

About (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one

(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 43422077) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID43422077
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1nccc1/C=C/C(=O)N1CCCC(CO)C1
InChIInChI=1S/C13H19N3O2/c1-15-12(6-7-14-15)4-5-13(18)16-8-2-3-11(9-16)10-17/h4-7,11,17H,2-3,8-10H2,1H3/b5-4+
InChIKeyYGLKTAFWYFYXQD-SNAWJCMRSA-N
XLogP0.66
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 76977640
(E)-3-(2-methylpyrazol-3-yl)-1-[3-[[6-(pyridin-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132778311
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371
(E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 132766834
(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 102934172
(E)-3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422109
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 76943941
(E)-3-(3-fluorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422389
(E)-3-(5-bromothiophen-2-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422339
4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 43589542
(E)-1-[3-[3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 132766509
(E)-1-[3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 132766815

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one (CID 43422077) is (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one is Cn1nccc1/C=C/C(=O)N1CCCC(CO)C1.
What is the InChIKey of (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is YGLKTAFWYFYXQD-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-15-12(6-7-14-15)4-5-13(18)16-8-2-3-11(9-16)10-17/h4-7,11,17H,2-3,8-10H2,1H3/b5-4+.
What are the key properties of (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 249.31 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 43422077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).