(E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one

C18H16N2O — CID 17023046

IUPAC(E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2ccc3ccccc3c2)cnn1C
InChIInChI=1S/C18H16N2O/c1-13-17(12-19-20(13)2)9-10-18(21)16-8-7-14-5-3-4-6-15(14)11-16/h3-12H,1-2H3/b10-9+
InChIKeyJTYVEOJQEPEVSU-MDZDMXLPSA-N
MW276.34 g/mol
LogP3.78
Rot. Bonds3

About (E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one

(E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one (PubChem CID 17023046) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is (E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one
PubChem CID17023046
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name(E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2ccc3ccccc3c2)cnn1C
InChIInChI=1S/C18H16N2O/c1-13-17(12-19-20(13)2)9-10-18(21)16-8-7-14-5-3-4-6-15(14)11-16/h3-12H,1-2H3/b10-9+
InChIKeyJTYVEOJQEPEVSU-MDZDMXLPSA-N
XLogP3.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 17022390
(E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 6220759
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559203
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
CID 109468535
(E)-1-naphthalen-2-yl-3-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10939059
(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid
CID 5374061
(E)-3-naphthalen-1-yl-1-naphthalen-2-ylprop-2-en-1-one
CID 6143927
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19565535
1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione
CID 139710300
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567474
1-naphthalen-2-yl-3-[3-(3-naphthalen-2-yl-3-oxoprop-1-enyl)phenyl]prop-2-en-1-one
CID 5009926
3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one
CID 171131463

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one (CID 17023046) is (E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one is Cc1c(/C=C/C(=O)c2ccc3ccccc3c2)cnn1C.
What is the InChIKey of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one?
The InChIKey is JTYVEOJQEPEVSU-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16N2O/c1-13-17(12-19-20(13)2)9-10-18(21)16-8-7-14-5-3-4-6-15(14)11-16/h3-12H,1-2H3/b10-9+.
What are the key properties of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one?
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 276.34 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 17023046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).