1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one

C14H12N2O3 — CID 4775869

IUPAC1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCn1cc(C=CC(=O)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C14H12N2O3/c1-16-8-10(7-15-16)2-4-12(17)11-3-5-13-14(6-11)19-9-18-13/h2-8H,9H2,1H3
InChIKeyBEKDDKHOGOQOMW-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.04
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one

1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 4775869) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID4775869
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCn1cc(C=CC(=O)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C14H12N2O3/c1-16-8-10(7-15-16)2-4-12(17)11-3-5-13-14(6-11)19-9-18-13/h2-8H,9H2,1H3
InChIKeyBEKDDKHOGOQOMW-UHFFFAOYSA-N
XLogP2.04
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.04
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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775934
(E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 17022978
(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 5345192
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 6157122
(E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile
CID 5378026
(E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
CID 19568997
(E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559185
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946
3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 51101335
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 18192635

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 4775869) is 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is Cn1cc(C=CC(=O)c2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is BEKDDKHOGOQOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-16-8-10(7-15-16)2-4-12(17)11-3-5-13-14(6-11)19-9-18-13/h2-8H,9H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 256.26 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 4775869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).