3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(2-ethoxyacetyl)pyrazolidin-1-yl]prop-2-en-1-one

C15H21ClN4O3 — CID 3857329

IUPAC3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(2-ethoxyacetyl)pyrazolidin-1-yl]prop-2-en-1-one
SMILESCCOCC(=O)N1CCCN1C(=O)C=Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C15H21ClN4O3/c1-4-23-10-14(22)20-9-5-8-19(20)13(21)7-6-12-11(2)17-18(3)15(12)16/h6-7H,4-5,8-10H2,1-3H3
InChIKeyGQDSOENDWPXWRE-UHFFFAOYSA-N
MW340.81 g/mol
LogP1.41
Rot. Bonds5

About 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(2-ethoxyacetyl)pyrazolidin-1-yl]prop-2-en-1-one

3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(2-ethoxyacetyl)pyrazolidin-1-yl]prop-2-en-1-one (PubChem CID 3857329) has the molecular formula C15H21ClN4O3 and a molecular weight of 340.81 g/mol. Its IUPAC name is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(2-ethoxyacetyl)pyrazolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(2-ethoxyacetyl)pyrazolidin-1-yl]prop-2-en-1-one
PubChem CID3857329
Molecular FormulaC15H21ClN4O3
Molecular Weight340.81 g/mol
Exact Mass340.13
IUPAC Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(2-ethoxyacetyl)pyrazolidin-1-yl]prop-2-en-1-one
SMILESCCOCC(=O)N1CCCN1C(=O)C=Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C15H21ClN4O3/c1-4-23-10-14(22)20-9-5-8-19(20)13(21)7-6-12-11(2)17-18(3)15(12)16/h6-7H,4-5,8-10H2,1-3H3
InChIKeyGQDSOENDWPXWRE-UHFFFAOYSA-N
XLogP1.41
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.41
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

3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 3833187
N-[2-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-methylbenzamide
CID 3703078
N-[3-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-oxopropyl]benzamide
CID 3763549
1-[2-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 6286634
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(furan-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 6243234
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)acetyl]pyrazolidin-1-yl]prop-2-en-1-one
CID 3831470
1-[2-(aminomethyl)piperidin-1-yl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 126790036
(3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513546
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941770
1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 77024938
3-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]oxypropyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46694122
butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 112725037

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(2-ethoxyacetyl)pyrazolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(2-ethoxyacetyl)pyrazolidin-1-yl]prop-2-en-1-one (CID 3857329) is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(2-ethoxyacetyl)pyrazolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(2-ethoxyacetyl)pyrazolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(2-ethoxyacetyl)pyrazolidin-1-yl]prop-2-en-1-one is CCOCC(=O)N1CCCN1C(=O)C=Cc1c(C)nn(C)c1Cl.
What is the InChIKey of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(2-ethoxyacetyl)pyrazolidin-1-yl]prop-2-en-1-one?
The InChIKey is GQDSOENDWPXWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O3/c1-4-23-10-14(22)20-9-5-8-19(20)13(21)7-6-12-11(2)17-18(3)15(12)16/h6-7H,4-5,8-10H2,1-3H3.
What are the key properties of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(2-ethoxyacetyl)pyrazolidin-1-yl]prop-2-en-1-one?
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(2-ethoxyacetyl)pyrazolidin-1-yl]prop-2-en-1-one has a molecular weight of 340.81 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(2-ethoxyacetyl)pyrazolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 3857329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).