(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one

C14H20ClN3O2 — CID 103900590

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N1CCC(C)C(O)C1
InChIInChI=1S/C14H20ClN3O2/c1-9-6-7-18(8-12(9)19)13(20)5-4-11-10(2)16-17(3)14(11)15/h4-5,9,12,19H,6-8H2,1-3H3/b5-4+
InChIKeyXFCJTEAPRFKKDF-SNAWJCMRSA-N
MW297.79 g/mol
LogP1.62
Rot. Bonds2

About (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 103900590) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID103900590
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N1CCC(C)C(O)C1
InChIInChI=1S/C14H20ClN3O2/c1-9-6-7-18(8-12(9)19)13(20)5-4-11-10(2)16-17(3)14(11)15/h4-5,9,12,19H,6-8H2,1-3H3/b5-4+
InChIKeyXFCJTEAPRFKKDF-SNAWJCMRSA-N
XLogP1.62
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.62
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

3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941770
1-[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-N-methylpiperidine-4-carboxamide
CID 97449821
1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-N-methylpiperidine-4-carboxamide
CID 53499657
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 106671386
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 26083393
(E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 103900140
8-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166224647
1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid
CID 124697170
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxycyclohexyl)prop-2-enamide
CID 76941444
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 30128911
1-[2-(aminomethyl)piperidin-1-yl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 126790036
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76943940

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one (CID 103900590) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one is Cc1nn(C)c(Cl)c1/C=C/C(=O)N1CCC(C)C(O)C1.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is XFCJTEAPRFKKDF-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-9-6-7-18(8-12(9)19)13(20)5-4-11-10(2)16-17(3)14(11)15/h4-5,9,12,19H,6-8H2,1-3H3/b5-4+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 297.79 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 103900590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).