1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one

C11H15N3O2 — CID 76977640

IUPAC1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1nccc1C=CC(=O)N1CCC(O)C1
InChIInChI=1S/C11H15N3O2/c1-13-9(4-6-12-13)2-3-11(16)14-7-5-10(15)8-14/h2-4,6,10,15H,5,7-8H2,1H3
InChIKeyPXQHIDMAJDUBEC-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.03
Rot. Bonds2

About 1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one

1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 76977640) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID76977640
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1nccc1C=CC(=O)N1CCC(O)C1
InChIInChI=1S/C11H15N3O2/c1-13-9(4-6-12-13)2-3-11(16)14-7-5-10(15)8-14/h2-4,6,10,15H,5,7-8H2,1H3
InChIKeyPXQHIDMAJDUBEC-UHFFFAOYSA-N
XLogP0.03
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.03
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

(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 43422077
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 79029758
(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 102934172
(3R)-3-methyl-1-[(Z)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 129407787
3-[4-(dimethylamino)phenyl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79028578
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
1-(3-hydroxypyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 76977700
3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79028351
(E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 111561443
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
(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
(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

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one (CID 76977640) is 1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one is Cn1nccc1C=CC(=O)N1CCC(O)C1.
What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is PXQHIDMAJDUBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-13-9(4-6-12-13)2-3-11(16)14-7-5-10(15)8-14/h2-4,6,10,15H,5,7-8H2,1H3.
What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 221.26 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 76977640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).