(E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

C23H31N3O — CID 90495032

IUPAC(E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCc1cc(C)n(CC2CCN(C(=O)/C=C/c3ccc(C(C)C)cc3)CC2)n1
InChIInChI=1S/C23H31N3O/c1-17(2)22-8-5-20(6-9-22)7-10-23(27)25-13-11-21(12-14-25)16-26-19(4)15-18(3)24-26/h5-10,15,17,21H,11-14,16H2,1-4H3/b10-7+
InChIKeyYBZLOJBECDVNRM-JXMROGBWSA-N
MW365.52 g/mol
LogP4.58
Rot. Bonds5

About (E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

(E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 90495032) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is (E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID90495032
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name(E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCc1cc(C)n(CC2CCN(C(=O)/C=C/c3ccc(C(C)C)cc3)CC2)n1
InChIInChI=1S/C23H31N3O/c1-17(2)22-8-5-20(6-9-22)7-10-23(27)25-13-11-21(12-14-25)16-26-19(4)15-18(3)24-26/h5-10,15,17,21H,11-14,16H2,1-4H3/b10-7+
InChIKeyYBZLOJBECDVNRM-JXMROGBWSA-N
XLogP4.58
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 90493135
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethyl-N-propan-2-ylpiperidine-1-carboxamide
CID 86792716
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 90494958
(E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 108756925
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6011595
cyclobutyl-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 56724065
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 56724052
ethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate
CID 52906720
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 90495178
(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 2168516
2-(3,4-difluorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 71929445
(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19295021

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 90495032) is (E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is Cc1cc(C)n(CC2CCN(C(=O)/C=C/c3ccc(C(C)C)cc3)CC2)n1.
What is the InChIKey of (E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is YBZLOJBECDVNRM-JXMROGBWSA-N. The full InChI is InChI=1S/C23H31N3O/c1-17(2)22-8-5-20(6-9-22)7-10-23(27)25-13-11-21(12-14-25)16-26-19(4)15-18(3)24-26/h5-10,15,17,21H,11-14,16H2,1-4H3/b10-7+.
What are the key properties of (E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 365.52 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 90495032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).