1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one

C14H21N3O2 — CID 76943941

IUPAC1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1nccc1C=CC(=O)N1CCCC1CCCO
InChIInChI=1S/C14H21N3O2/c1-16-12(8-9-15-16)6-7-14(19)17-10-2-4-13(17)5-3-11-18/h6-9,13,18H,2-5,10-11H2,1H3
InChIKeyRLAGLWAVYYDKCL-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.20
Rot. Bonds5

About 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one

1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 76943941) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID76943941
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1nccc1C=CC(=O)N1CCCC1CCCO
InChIInChI=1S/C14H21N3O2/c1-16-12(8-9-15-16)6-7-14(19)17-10-2-4-13(17)5-3-11-18/h6-9,13,18H,2-5,10-11H2,1H3
InChIKeyRLAGLWAVYYDKCL-UHFFFAOYSA-N
XLogP1.20
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.20
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-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76943987
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 76944034
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76943940
3-(5-chlorothiophen-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76943965
3-(3,5-dichlorophenyl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76944035
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 43422077
1-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 167912648
(1,5-dimethylpyrazol-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 55076306
(3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513672
(E)-N-(3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)-N-propan-2-ylprop-2-enamide
CID 54917485
(E)-3-(4-fluorophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 60741700
(1,5-dimethylpyrrol-2-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62468058

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one (CID 76943941) is 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one is Cn1nccc1C=CC(=O)N1CCCC1CCCO.
What is the InChIKey of 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is RLAGLWAVYYDKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-16-12(8-9-15-16)6-7-14(19)17-10-2-4-13(17)5-3-11-18/h6-9,13,18H,2-5,10-11H2,1H3.
What are the key properties of 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one?
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 263.34 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 76943941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).