3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

C19H24N2O2 — CID 76877999

IUPAC3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCCCCOc1ccc(C=CC(=O)c2cnn(C(C)C)c2)cc1
InChIInChI=1S/C19H24N2O2/c1-4-5-12-23-18-9-6-16(7-10-18)8-11-19(22)17-13-20-21(14-17)15(2)3/h6-11,13-15H,4-5,12H2,1-3H3
InChIKeyCNSDFLCEIRPZPU-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.54
Rot. Bonds8

About 3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 76877999) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID76877999
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCCCCOc1ccc(C=CC(=O)c2cnn(C(C)C)c2)cc1
InChIInChI=1S/C19H24N2O2/c1-4-5-12-23-18-9-6-16(7-10-18)8-11-19(22)17-13-20-21(14-17)15(2)3/h6-11,13-15H,4-5,12H2,1-3H3
InChIKeyCNSDFLCEIRPZPU-UHFFFAOYSA-N
XLogP4.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.54
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-ethylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76878040
(E)-3-(4-bromophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60603195
3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 75941482
3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76878025
(E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 60602902
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(E)-3-(4-piperidin-1-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602901
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60603130
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (CID 76877999) is 3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is CCCCOc1ccc(C=CC(=O)c2cnn(C(C)C)c2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is CNSDFLCEIRPZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-4-5-12-23-18-9-6-16(7-10-18)8-11-19(22)17-13-20-21(14-17)15(2)3/h6-11,13-15H,4-5,12H2,1-3H3.
What are the key properties of 3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 312.41 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 76877999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).