(E)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

C17H19N3O — CID 124979520

IUPAC(E)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1cn[nH]c1[C@@H]1CCN(C(=O)/C=C/c2ccccc2)C1
InChIInChI=1S/C17H19N3O/c1-13-11-18-19-17(13)15-9-10-20(12-15)16(21)8-7-14-5-3-2-4-6-14/h2-8,11,15H,9-10,12H2,1H3,(H,18,19)/b8-7+/t15-/m1/s1
InChIKeyMBYVLDMNJQGMQK-MVGZEHJDSA-N
MW281.36 g/mol
LogP2.75
Rot. Bonds3

About (E)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 124979520) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is (E)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID124979520
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name(E)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1cn[nH]c1[C@@H]1CCN(C(=O)/C=C/c2ccccc2)C1
InChIInChI=1S/C17H19N3O/c1-13-11-18-19-17(13)15-9-10-20(12-15)16(21)8-7-14-5-3-2-4-6-14/h2-8,11,15H,9-10,12H2,1H3,(H,18,19)/b8-7+/t15-/m1/s1
InChIKeyMBYVLDMNJQGMQK-MVGZEHJDSA-N
XLogP2.75
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one with MolForge

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Related Compounds

1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 95845191
[3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 127247164
1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 95844950
3-(2-fluorophenyl)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 124984653
[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 124997224
isoquinolin-1-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124970609
2-(2-methylimidazo[1,2-a]pyridin-3-yl)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 124967892
3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 124985901
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
CID 90608464
2H-chromen-3-yl-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124974332
3-amino-1-[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 171687293
(3,5-difluorophenyl)-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124977219

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (CID 124979520) is (E)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is Cc1cn[nH]c1[C@@H]1CCN(C(=O)/C=C/c2ccccc2)C1.
What is the InChIKey of (E)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is MBYVLDMNJQGMQK-MVGZEHJDSA-N. The full InChI is InChI=1S/C17H19N3O/c1-13-11-18-19-17(13)15-9-10-20(12-15)16(21)8-7-14-5-3-2-4-6-14/h2-8,11,15H,9-10,12H2,1H3,(H,18,19)/b8-7+/t15-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 281.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 124979520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).