3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one

C17H14N2O3 — CID 53491221

IUPAC3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
SMILESCc1nn(C)cc1/C=C/C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H14N2O3/c1-11-13(10-19(2)18-11)7-8-15(20)14-9-12-5-3-4-6-16(12)22-17(14)21/h3-10H,1-2H3/b8-7+
InChIKeyWMJOWFYUQJYKTH-BQYQJAHWSA-N
MW294.31 g/mol
LogP2.73
Rot. Bonds3

About 3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one

3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one (PubChem CID 53491221) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
PubChem CID53491221
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
SMILESCc1nn(C)cc1/C=C/C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H14N2O3/c1-11-13(10-19(2)18-11)7-8-15(20)14-9-12-5-3-4-6-16(12)22-17(14)21/h3-10H,1-2H3/b8-7+
InChIKeyWMJOWFYUQJYKTH-BQYQJAHWSA-N
XLogP2.73
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 53491228
3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
CID 22365756
3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one
CID 53491316
3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one
CID 172653630
3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one
CID 177419808
3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one
CID 171131463
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
2-oxochromene-3-carboxylic acid
CID 161011590
3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one
CID 88769453
3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one
CID 155490738
3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one
CID 155490725
3-(1,3-dimethylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 4773897

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one?
The IUPAC name of 3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one (CID 53491221) is 3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one is Cc1nn(C)cc1/C=C/C(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one?
The InChIKey is WMJOWFYUQJYKTH-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-11-13(10-19(2)18-11)7-8-15(20)14-9-12-5-3-4-6-16(12)22-17(14)21/h3-10H,1-2H3/b8-7+.
What are the key properties of 3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one?
3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one has a molecular weight of 294.31 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 53491221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).