3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one

C17H14N2O4 — CID 171131463

IUPAC3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one
SMILESCc1c(C=CC(=O)c2cc3ccc(O)cc3oc2=O)cnn1C
InChIInChI=1S/C17H14N2O4/c1-10-12(9-18-19(10)2)4-6-15(21)14-7-11-3-5-13(20)8-16(11)23-17(14)22/h3-9,20H,1-2H3
InChIKeyQQICCQWJFTZKMC-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.44
Rot. Bonds3

About 3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one

3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one (PubChem CID 171131463) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one
PubChem CID171131463
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one
SMILESCc1c(C=CC(=O)c2cc3ccc(O)cc3oc2=O)cnn1C
InChIInChI=1S/C17H14N2O4/c1-10-12(9-18-19(10)2)4-6-15(21)14-7-11-3-5-13(20)8-16(11)23-17(14)22/h3-9,20H,1-2H3
InChIKeyQQICCQWJFTZKMC-UHFFFAOYSA-N
XLogP2.44
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one
CID 53491316
3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 53491221
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 17023046
(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid
CID 5374061
3-(2-bromoacetyl)-7-hydroxychromen-2-one
CID 6157272
5-[(E)-3-(7-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 142097997
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19565535
(E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 6220759
1-methyl-5-(6-methyl-1-benzofuran-2-yl)pyrazole-4-carboxylic acid
CID 115109556
[5-methoxy-2-[(E)-3-(7-methoxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]phenyl] formate
CID 89188355
7-hydroxy-3-(piperidine-1-carbonyl)chromen-2-one
CID 122206892

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one?
The IUPAC name of 3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one (CID 171131463) is 3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one?
The canonical SMILES for 3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one is Cc1c(C=CC(=O)c2cc3ccc(O)cc3oc2=O)cnn1C.
What is the InChIKey of 3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one?
The InChIKey is QQICCQWJFTZKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-10-12(9-18-19(10)2)4-6-15(21)14-7-11-3-5-13(20)8-16(11)23-17(14)22/h3-9,20H,1-2H3.
What are the key properties of 3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one?
3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one has a molecular weight of 310.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 171131463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).