(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-methoxyanilino)prop-2-en-1-one

C25H21N3O2 — CID 127051688

IUPAC(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-methoxyanilino)prop-2-en-1-one
SMILESCOc1ccc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C25H21N3O2/c1-30-22-14-12-20(13-15-22)26-17-16-24(29)23-18-28(21-10-6-3-7-11-21)27-25(23)19-8-4-2-5-9-19/h2-18,26H,1H3/b17-16-
InChIKeyOVHCUFGCGXLQDV-MSUUIHNZSA-N
MW395.46 g/mol
LogP5.36
Rot. Bonds7

About (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-methoxyanilino)prop-2-en-1-one

(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-methoxyanilino)prop-2-en-1-one (PubChem CID 127051688) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-methoxyanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-methoxyanilino)prop-2-en-1-one
PubChem CID127051688
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-methoxyanilino)prop-2-en-1-one
SMILESCOc1ccc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C25H21N3O2/c1-30-22-14-12-20(13-15-22)26-17-16-24(29)23-18-28(21-10-6-3-7-11-21)27-25(23)19-8-4-2-5-9-19/h2-18,26H,1H3/b17-16-
InChIKeyOVHCUFGCGXLQDV-MSUUIHNZSA-N
XLogP5.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-methoxyanilino)prop-2-en-1-one?
The IUPAC name of (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-methoxyanilino)prop-2-en-1-one (CID 127051688) is (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-methoxyanilino)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-methoxyanilino)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-methoxyanilino)prop-2-en-1-one is COc1ccc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-methoxyanilino)prop-2-en-1-one?
The InChIKey is OVHCUFGCGXLQDV-MSUUIHNZSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-30-22-14-12-20(13-15-22)26-17-16-24(29)23-18-28(21-10-6-3-7-11-21)27-25(23)19-8-4-2-5-9-19/h2-18,26H,1H3/b17-16-.
What are the key properties of (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-methoxyanilino)prop-2-en-1-one?
(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-methoxyanilino)prop-2-en-1-one has a molecular weight of 395.46 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-methoxyanilino)prop-2-en-1-one is sourced from PubChem (CID 127051688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).