(Z)-N-(4-bromophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C25H20BrN3O2 — CID 70696631

IUPAC(Z)-N-(4-bromophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H20BrN3O2/c1-31-23-14-7-18(8-15-23)25-19(17-29(28-25)22-5-3-2-4-6-22)9-16-24(30)27-21-12-10-20(26)11-13-21/h2-17H,1H3,(H,27,30)/b16-9-
InChIKeyUOTQNIQDTLXQPM-SXGWCWSVSA-N
MW474.36 g/mol
LogP5.96
Rot. Bonds6

About (Z)-N-(4-bromophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

(Z)-N-(4-bromophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 70696631) has the molecular formula C25H20BrN3O2 and a molecular weight of 474.36 g/mol. Its IUPAC name is (Z)-N-(4-bromophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-bromophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID70696631
Molecular FormulaC25H20BrN3O2
Molecular Weight474.36 g/mol
Exact Mass473.07
IUPAC Name(Z)-N-(4-bromophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H20BrN3O2/c1-31-23-14-7-18(8-15-23)25-19(17-29(28-25)22-5-3-2-4-6-22)9-16-24(30)27-21-12-10-20(26)11-13-21/h2-17H,1H3,(H,27,30)/b16-9-
InChIKeyUOTQNIQDTLXQPM-SXGWCWSVSA-N
XLogP5.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.36
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-(4-bromophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (Z)-N-(4-bromophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 70696631) is (Z)-N-(4-bromophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-bromophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-bromophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of (Z)-N-(4-bromophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is UOTQNIQDTLXQPM-SXGWCWSVSA-N. The full InChI is InChI=1S/C25H20BrN3O2/c1-31-23-14-7-18(8-15-23)25-19(17-29(28-25)22-5-3-2-4-6-22)9-16-24(30)27-21-12-10-20(26)11-13-21/h2-17H,1H3,(H,27,30)/b16-9-.
What are the key properties of (Z)-N-(4-bromophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(Z)-N-(4-bromophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 474.36 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-bromophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 70696631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).