3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one

C18H16N2O3 — CID 53491228

IUPAC3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
SMILESCCn1ncc(/C=C/C(=O)c2cc3ccccc3oc2=O)c1C
InChIInChI=1S/C18H16N2O3/c1-3-20-12(2)14(11-19-20)8-9-16(21)15-10-13-6-4-5-7-17(13)23-18(15)22/h4-11H,3H2,1-2H3/b9-8+
InChIKeyRVFIEFTYIHYUDO-CMDGGOBGSA-N
MW308.34 g/mol
LogP3.21
Rot. Bonds4

About 3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one

3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one (PubChem CID 53491228) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
PubChem CID53491228
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
SMILESCCn1ncc(/C=C/C(=O)c2cc3ccccc3oc2=O)c1C
InChIInChI=1S/C18H16N2O3/c1-3-20-12(2)14(11-19-20)8-9-16(21)15-10-13-6-4-5-7-17(13)23-18(15)22/h4-11H,3H2,1-2H3/b9-8+
InChIKeyRVFIEFTYIHYUDO-CMDGGOBGSA-N
XLogP3.21
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.21
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-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 53491221
3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one
CID 171131463
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
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561011
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-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 7066931
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560591
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one?
The IUPAC name of 3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one (CID 53491228) is 3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one is CCn1ncc(/C=C/C(=O)c2cc3ccccc3oc2=O)c1C.
What is the InChIKey of 3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one?
The InChIKey is RVFIEFTYIHYUDO-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-3-20-12(2)14(11-19-20)8-9-16(21)15-10-13-6-4-5-7-17(13)23-18(15)22/h4-11H,3H2,1-2H3/b9-8+.
What are the key properties of 3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one?
3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one has a molecular weight of 308.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 53491228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).