3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

C19H24N2O3 — CID 76870934

IUPAC3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCCCOc1ccc(C=CC(=O)c2cnn(C)c2)cc1OCC
InChIInChI=1S/C19H24N2O3/c1-4-6-11-24-18-10-8-15(12-19(18)23-5-2)7-9-17(22)16-13-20-21(3)14-16/h7-10,12-14H,4-6,11H2,1-3H3
InChIKeyCHNDMIXWRVHONG-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.89
Rot. Bonds9

About 3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 76870934) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID76870934
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCCCOc1ccc(C=CC(=O)c2cnn(C)c2)cc1OCC
InChIInChI=1S/C19H24N2O3/c1-4-6-11-24-18-10-8-15(12-19(18)23-5-2)7-9-17(22)16-13-20-21(3)14-16/h7-10,12-14H,4-6,11H2,1-3H3
InChIKeyCHNDMIXWRVHONG-UHFFFAOYSA-N
XLogP3.89
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543321
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550787
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
N-ethyl-2-[2-methoxy-4-[(E)-3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 48550767
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 78905868
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
N-[1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 55749638
3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767527
(E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 47079831
(E)-3-(3-ethoxy-4-propoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448246
3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one
CID 4191103
3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76878025

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 76870934) is 3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is CCCCOc1ccc(C=CC(=O)c2cnn(C)c2)cc1OCC.
What is the InChIKey of 3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is CHNDMIXWRVHONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-4-6-11-24-18-10-8-15(12-19(18)23-5-2)7-9-17(22)16-13-20-21(3)14-16/h7-10,12-14H,4-6,11H2,1-3H3.
What are the key properties of 3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 328.41 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 76870934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).