(4Z)-4-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one

C25H16Br2N2O2 — CID 126096176

IUPAC(4Z)-4-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESC#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C25H16Br2N2O2/c1-2-13-31-24-18(14-19(26)16-22(24)27)15-21-23(17-9-5-3-6-10-17)28-29(25(21)30)20-11-7-4-8-12-20/h1,3-12,14-16H,13H2/b21-15-
InChIKeyKGXVWOCZMNBEQN-QNGOZBTKSA-N
MW536.22 g/mol
LogP6.06
Rot. Bonds5

About (4Z)-4-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one

(4Z)-4-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 126096176) has the molecular formula C25H16Br2N2O2 and a molecular weight of 536.22 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
PubChem CID126096176
Molecular FormulaC25H16Br2N2O2
Molecular Weight536.22 g/mol
Exact Mass533.96
IUPAC Name(4Z)-4-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESC#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C25H16Br2N2O2/c1-2-13-31-24-18(14-19(26)16-22(24)27)15-21-23(17-9-5-3-6-10-17)28-29(25(21)30)20-11-7-4-8-12-20/h1,3-12,14-16H,13H2/b21-15-
InChIKeyKGXVWOCZMNBEQN-QNGOZBTKSA-N
XLogP6.06
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.22
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126087253
(5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126056007
3-[(4Z)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
CID 6166722
(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093843
(4E)-4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126048325
2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126084590
4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 4190121
(5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126085485
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 99889666
2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one
CID 2854215
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126084963
(4Z)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 124541026

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one (CID 126096176) is (4Z)-4-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one is C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of (4Z)-4-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The InChIKey is KGXVWOCZMNBEQN-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H16Br2N2O2/c1-2-13-31-24-18(14-19(26)16-22(24)27)15-21-23(17-9-5-3-6-10-17)28-29(25(21)30)20-11-7-4-8-12-20/h1,3-12,14-16H,13H2/b21-15-.
What are the key properties of (4Z)-4-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
(4Z)-4-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 536.22 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 126096176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).