3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one

C22H22N2O3 — CID 75269388

IUPAC3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1cccc(C=CC(=O)c2c(C)nn(-c3ccccc3)c2C)c1OC
InChIInChI=1S/C22H22N2O3/c1-15-21(16(2)24(23-15)18-10-6-5-7-11-18)19(25)14-13-17-9-8-12-20(26-3)22(17)27-4/h5-14H,1-4H3
InChIKeyARRNQNVODZTBFH-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.40
Rot. Bonds6

About 3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one

3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 75269388) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
PubChem CID75269388
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1cccc(C=CC(=O)c2c(C)nn(-c3ccccc3)c2C)c1OC
InChIInChI=1S/C22H22N2O3/c1-15-21(16(2)24(23-15)18-10-6-5-7-11-18)19(25)14-13-17-9-8-12-20(26-3)22(17)27-4/h5-14H,1-4H3
InChIKeyARRNQNVODZTBFH-UHFFFAOYSA-N
XLogP4.40
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 47824634
(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 52753947
methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate
CID 52753953
N-[(2,3-dimethoxyphenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide
CID 18112125
(E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247802
(E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 52753952
N-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 47824633
(E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 7947000
3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47824624
(E)-3-(2,3-dimethoxyphenyl)-1-imidazol-1-ylprop-2-en-1-one
CID 7996532
1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea
CID 11188838
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 46628525

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one (CID 75269388) is 3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one is COc1cccc(C=CC(=O)c2c(C)nn(-c3ccccc3)c2C)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is ARRNQNVODZTBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-15-21(16(2)24(23-15)18-10-6-5-7-11-18)19(25)14-13-17-9-8-12-20(26-3)22(17)27-4/h5-14H,1-4H3.
What are the key properties of 3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 362.43 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 75269388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).