4-[(3-bromophenyl)-[4-(dimethylamino)phenyl]methylidene]-1,5-dimethyl-2-phenylpyrazol-1-ium-3-one chloride

C26H25BrClN3O — CID 69132034

IUPAC4-[(3-bromophenyl)-[4-(dimethylamino)phenyl]methylidene]-1,5-dimethyl-2-phenylpyrazol-1-ium-3-one chloride
SMILESCC1=[N+](C)N(c2ccccc2)C(=O)C1=C(c1ccc(N(C)C)cc1)c1cccc(Br)c1.[Cl-]
InChIInChI=1S/C26H25BrN3O.ClH/c1-18-24(26(31)30(29(18)4)23-11-6-5-7-12-23)25(20-9-8-10-21(27)17-20)19-13-15-22(16-14-19)28(2)3;/h5-17H,1-4H3;1H/q+1;/p-1
InChIKeyKHRPFSUDAMQKJF-UHFFFAOYSA-M
MW510.86 g/mol
LogP2.39
Rot. Bonds4

About 4-[(3-bromophenyl)-[4-(dimethylamino)phenyl]methylidene]-1,5-dimethyl-2-phenylpyrazol-1-ium-3-one chloride

4-[(3-bromophenyl)-[4-(dimethylamino)phenyl]methylidene]-1,5-dimethyl-2-phenylpyrazol-1-ium-3-one chloride (PubChem CID 69132034) has the molecular formula C26H25BrClN3O and a molecular weight of 510.86 g/mol. Its IUPAC name is 4-[(3-bromophenyl)-[4-(dimethylamino)phenyl]methylidene]-1,5-dimethyl-2-phenylpyrazol-1-ium-3-one chloride.

Molecular Properties

Compound Name4-[(3-bromophenyl)-[4-(dimethylamino)phenyl]methylidene]-1,5-dimethyl-2-phenylpyrazol-1-ium-3-one chloride
PubChem CID69132034
Molecular FormulaC26H25BrClN3O
Molecular Weight510.86 g/mol
Exact Mass509.09
IUPAC Name4-[(3-bromophenyl)-[4-(dimethylamino)phenyl]methylidene]-1,5-dimethyl-2-phenylpyrazol-1-ium-3-one chloride
SMILESCC1=[N+](C)N(c2ccccc2)C(=O)C1=C(c1ccc(N(C)C)cc1)c1cccc(Br)c1.[Cl-]
InChIInChI=1S/C26H25BrN3O.ClH/c1-18-24(26(31)30(29(18)4)23-11-6-5-7-12-23)25(20-9-8-10-21(27)17-20)19-13-15-22(16-14-19)28(2)3;/h5-17H,1-4H3;1H/q+1;/p-1
InChIKeyKHRPFSUDAMQKJF-UHFFFAOYSA-M
XLogP2.39
TPSA26.56 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.86
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)-[4-(dimethylamino)phenyl]methylidene]-1,5-dimethyl-2-phenylpyrazol-1-ium-3-one chloride?
The IUPAC name of 4-[(3-bromophenyl)-[4-(dimethylamino)phenyl]methylidene]-1,5-dimethyl-2-phenylpyrazol-1-ium-3-one chloride (CID 69132034) is 4-[(3-bromophenyl)-[4-(dimethylamino)phenyl]methylidene]-1,5-dimethyl-2-phenylpyrazol-1-ium-3-one chloride.
What is the SMILES notation for 4-[(3-bromophenyl)-[4-(dimethylamino)phenyl]methylidene]-1,5-dimethyl-2-phenylpyrazol-1-ium-3-one chloride?
The canonical SMILES for 4-[(3-bromophenyl)-[4-(dimethylamino)phenyl]methylidene]-1,5-dimethyl-2-phenylpyrazol-1-ium-3-one chloride is CC1=[N+](C)N(c2ccccc2)C(=O)C1=C(c1ccc(N(C)C)cc1)c1cccc(Br)c1.[Cl-].
What is the InChIKey of 4-[(3-bromophenyl)-[4-(dimethylamino)phenyl]methylidene]-1,5-dimethyl-2-phenylpyrazol-1-ium-3-one chloride?
The InChIKey is KHRPFSUDAMQKJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25BrN3O.ClH/c1-18-24(26(31)30(29(18)4)23-11-6-5-7-12-23)25(20-9-8-10-21(27)17-20)19-13-15-22(16-14-19)28(2)3;/h5-17H,1-4H3;1H/q+1;/p-1.
What are the key properties of 4-[(3-bromophenyl)-[4-(dimethylamino)phenyl]methylidene]-1,5-dimethyl-2-phenylpyrazol-1-ium-3-one chloride?
4-[(3-bromophenyl)-[4-(dimethylamino)phenyl]methylidene]-1,5-dimethyl-2-phenylpyrazol-1-ium-3-one chloride has a molecular weight of 510.86 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)-[4-(dimethylamino)phenyl]methylidene]-1,5-dimethyl-2-phenylpyrazol-1-ium-3-one chloride is sourced from PubChem (CID 69132034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).