(E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

C20H26N2O2 — CID 19567476

IUPAC(E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCCCCOc1ccc(/C=C/C(=O)c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C20H26N2O2/c1-5-6-7-14-24-18-11-8-17(9-12-18)10-13-19(23)20-15(2)21-22(4)16(20)3/h8-13H,5-7,14H2,1-4H3/b13-10+
InChIKeyBWRAOJOCGKCVNO-JLHYYAGUSA-N
MW326.44 g/mol
LogP4.50
Rot. Bonds8

About (E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

(E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19567476) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19567476
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name(E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCCCCOc1ccc(/C=C/C(=O)c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C20H26N2O2/c1-5-6-7-14-24-18-11-8-17(9-12-18)10-13-19(23)20-15(2)21-22(4)16(20)3/h8-13H,5-7,14H2,1-4H3/b13-10+
InChIKeyBWRAOJOCGKCVNO-JLHYYAGUSA-N
XLogP4.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 71834442
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 19543642
(Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 177391691
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
(E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 60590797

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (CID 19567476) is (E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is CCCCCOc1ccc(/C=C/C(=O)c2c(C)nn(C)c2C)cc1.
What is the InChIKey of (E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is BWRAOJOCGKCVNO-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-5-6-7-14-24-18-11-8-17(9-12-18)10-13-19(23)20-15(2)21-22(4)16(20)3/h8-13H,5-7,14H2,1-4H3/b13-10+.
What are the key properties of (E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 326.44 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19567476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).