(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one

C28H31N5O2 — CID 55784205

IUPAC(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCC(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C28H31N5O2/c34-26(32-17-12-22(13-18-32)19-27(35)31-15-4-5-16-31)11-10-24-21-33(25-8-2-1-3-9-25)30-28(24)23-7-6-14-29-20-23/h1-3,6-11,14,20-22H,4-5,12-13,15-19H2/b11-10+
InChIKeyGFHDACWDFNTWOA-ZHACJKMWSA-N
MW469.59 g/mol
LogP4.20
Rot. Bonds6

About (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 55784205) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID55784205
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCC(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C28H31N5O2/c34-26(32-17-12-22(13-18-32)19-27(35)31-15-4-5-16-31)11-10-24-21-33(25-8-2-1-3-9-25)30-28(24)23-7-6-14-29-20-23/h1-3,6-11,14,20-22H,4-5,12-13,15-19H2/b11-10+
InChIKeyGFHDACWDFNTWOA-ZHACJKMWSA-N
XLogP4.20
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 31716696
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 86881858
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 55676240
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 42921863
2-[1-(1,3-diphenylpyrazole-4-carbonyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 46377856
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 2299076
N-cyclohexyl-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 4784426
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 55466452
3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 44522290
(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 16609296
1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 2876111
(E)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 86883149

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one (CID 55784205) is (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCC(CC(=O)N2CCCC2)CC1.
What is the InChIKey of (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is GFHDACWDFNTWOA-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H31N5O2/c34-26(32-17-12-22(13-18-32)19-27(35)31-15-4-5-16-31)11-10-24-21-33(25-8-2-1-3-9-25)30-28(24)23-7-6-14-29-20-23/h1-3,6-11,14,20-22H,4-5,12-13,15-19H2/b11-10+.
What are the key properties of (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 469.59 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 55784205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).