3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

C18H22N2O2 — CID 71834442

IUPAC3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1C(=O)C=Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C18H22N2O2/c1-12(2)22-16-9-6-15(7-10-16)8-11-17(21)18-13(3)19-20(5)14(18)4/h6-12H,1-5H3
InChIKeyPMCHUYSIPHRBCD-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.72
Rot. Bonds5

About 3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 71834442) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID71834442
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1C(=O)C=Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C18H22N2O2/c1-12(2)22-16-9-6-15(7-10-16)8-11-17(21)18-13(3)19-20(5)14(18)4/h6-12H,1-5H3
InChIKeyPMCHUYSIPHRBCD-UHFFFAOYSA-N
XLogP3.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567476
(E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 60590797
(E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19582262
propan-2-yl 3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 140807731
methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate
CID 8829761
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 174844694
1-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 54096458
(E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567448
tert-butyl (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 130331817
(E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19556949
2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide
CID 48550919
(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567517

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (CID 71834442) is 3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(C)c(C)c1C(=O)C=Cc1ccc(OC(C)C)cc1.
What is the InChIKey of 3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is PMCHUYSIPHRBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-12(2)22-16-9-6-15(7-10-16)8-11-17(21)18-13(3)19-20(5)14(18)4/h6-12H,1-5H3.
What are the key properties of 3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 298.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 71834442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).