3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one

C25H17Cl3N2O2 — CID 3917328

IUPAC3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)c2ccc(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C25H17Cl3N2O2/c1-32-19-10-7-16(8-11-19)25-17(15-30(29-25)18-5-3-2-4-6-18)9-14-22(31)20-12-13-21(26)24(28)23(20)27/h2-15H,1H3
InChIKeyJRAZCIZUVFYIOD-UHFFFAOYSA-N
MW483.78 g/mol
LogP7.40
Rot. Bonds6

About 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one

3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one (PubChem CID 3917328) has the molecular formula C25H17Cl3N2O2 and a molecular weight of 483.78 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
PubChem CID3917328
Molecular FormulaC25H17Cl3N2O2
Molecular Weight483.78 g/mol
Exact Mass482.04
IUPAC Name3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)c2ccc(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C25H17Cl3N2O2/c1-32-19-10-7-16(8-11-19)25-17(15-30(29-25)18-5-3-2-4-6-18)9-14-22(31)20-12-13-21(26)24(28)23(20)27/h2-15H,1H3
InChIKeyJRAZCIZUVFYIOD-UHFFFAOYSA-N
XLogP7.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
The IUPAC name of 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one (CID 3917328) is 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one is COc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)c2ccc(Cl)c(Cl)c2Cl)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
The InChIKey is JRAZCIZUVFYIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl3N2O2/c1-32-19-10-7-16(8-11-19)25-17(15-30(29-25)18-5-3-2-4-6-18)9-14-22(31)20-12-13-21(26)24(28)23(20)27/h2-15H,1H3.
What are the key properties of 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one has a molecular weight of 483.78 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 3917328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).