(E)-1-[(3S)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one

C25H21ClN2O3 — CID 136762118

IUPAC(E)-1-[(3S)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccc([C@@H]2CC(c3cc(Cl)ccc3O)=NN2C(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H21ClN2O3/c1-31-20-11-8-18(9-12-20)23-16-22(21-15-19(26)10-13-24(21)29)27-28(23)25(30)14-7-17-5-3-2-4-6-17/h2-15,23,29H,16H2,1H3/b14-7+/t23-/m0/s1
InChIKeyMMJRBYXDWXZYOK-HANTZDOSSA-N
MW432.91 g/mol
LogP5.45
Rot. Bonds5

About (E)-1-[(3S)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one

(E)-1-[(3S)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 136762118) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is (E)-1-[(3S)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
PubChem CID136762118
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name(E)-1-[(3S)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccc([C@@H]2CC(c3cc(Cl)ccc3O)=NN2C(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H21ClN2O3/c1-31-20-11-8-18(9-12-20)23-16-22(21-15-19(26)10-13-24(21)29)27-28(23)25(30)14-7-17-5-3-2-4-6-17/h2-15,23,29H,16H2,1H3/b14-7+/t23-/m0/s1
InChIKeyMMJRBYXDWXZYOK-HANTZDOSSA-N
XLogP5.45
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 40955021
(E)-1-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 1405659
(E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 7390968
1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 5216035
[2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate
CID 41064883
[2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
CID 5009483
1-[5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 4057793
[2-[(3R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 7536953
[5-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3824617
6-bromo-3-[(3S)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136690071
[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 23854783
4-chloro-2-[(3R)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenol
CID 135591660

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one (CID 136762118) is (E)-1-[(3S)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one is COc1ccc([C@@H]2CC(c3cc(Cl)ccc3O)=NN2C(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (E)-1-[(3S)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one?
The InChIKey is MMJRBYXDWXZYOK-HANTZDOSSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-31-20-11-8-18(9-12-20)23-16-22(21-15-19(26)10-13-24(21)29)27-28(23)25(30)14-7-17-5-3-2-4-6-17/h2-15,23,29H,16H2,1H3/b14-7+/t23-/m0/s1.
What are the key properties of (E)-1-[(3S)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(3S)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 432.91 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 136762118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).