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

C23H24N2O4 — CID 47824634

IUPAC(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2c(C)nn(-c3ccccc3)c2C)cc(OC)c1OC
InChIInChI=1S/C23H24N2O4/c1-15-22(16(2)25(24-15)18-9-7-6-8-10-18)19(26)12-11-17-13-20(27-3)23(29-5)21(14-17)28-4/h6-14H,1-5H3/b12-11+
InChIKeyTUWWRNWHUYMMQK-VAWYXSNFSA-N
MW392.46 g/mol
LogP4.41
Rot. Bonds7

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

(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 47824634) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is (E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID47824634
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2c(C)nn(-c3ccccc3)c2C)cc(OC)c1OC
InChIInChI=1S/C23H24N2O4/c1-15-22(16(2)25(24-15)18-9-7-6-8-10-18)19(26)12-11-17-13-20(27-3)23(29-5)21(14-17)28-4/h6-14H,1-5H3/b12-11+
InChIKeyTUWWRNWHUYMMQK-VAWYXSNFSA-N
XLogP4.41
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 75269388
methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate
CID 52753953
(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
3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47824624
(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 52753947
(E)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 108753787
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 134014057
5-chloro-3-methyl-1-phenyl-N'-(3,4,5-trimethoxybenzoyl)pyrazole-4-carbohydrazide
CID 4808544
(Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 98207555
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 47824634) is (E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2c(C)nn(-c3ccccc3)c2C)cc(OC)c1OC.
What is the InChIKey of (E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is TUWWRNWHUYMMQK-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-15-22(16(2)25(24-15)18-9-7-6-8-10-18)19(26)12-11-17-13-20(27-3)23(29-5)21(14-17)28-4/h6-14H,1-5H3/b12-11+.
What are the key properties of (E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 392.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 47824634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).