3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid;2-methylprop-2-enyl-[(Z)-prop-1-enyl]azanium

About 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid;2-methylprop-2-enyl-[(Z)-prop-1-enyl]azanium

3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid;2-methylprop-2-enyl-[(Z)-prop-1-enyl]azanium (PubChem CID 142851657) has the molecular formula C26H30Cl2N3O2+ and a molecular weight of 487.45 g/mol. Its IUPAC name is 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid;2-methylprop-2-enyl-[(Z)-prop-1-enyl]azanium.

Molecular Properties

Compound Name	3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid;2-methylprop-2-enyl-[(Z)-prop-1-enyl]azanium
PubChem CID	142851657
Molecular Formula	C26H30Cl2N3O2+
Molecular Weight	487.45 g/mol
Exact Mass	486.17
IUPAC Name	3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid;2-methylprop-2-enyl-[(Z)-prop-1-enyl]azanium
SMILES	C=C(C)C[NH2+]/C=C\C.Cc1cccc(C(Cc2ccn(-c3ccc(Cl)cc3Cl)n2)C(=O)O)c1
InChI	InChI=1S/C19H16Cl2N2O2.C7H13N/c1-12-3-2-4-13(9-12)16(19(24)25)11-15-7-8-23(22-15)18-6-5-14(20)10-17(18)21;1-4-5-8-6-7(2)3/h2-10,16H,11H2,1H3,(H,24,25);4-5,8H,2,6H2,1,3H3/p+1/b;5-4-
InChIKey	UESVVZFCRGNORC-GUHKXDMSSA-O
XLogP	5.56
TPSA	71.73 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.45
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid;2-methylprop-2-enyl-[(Z)-prop-1-enyl]azanium?

The IUPAC name of 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid;2-methylprop-2-enyl-[(Z)-prop-1-enyl]azanium (CID 142851657) is 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid;2-methylprop-2-enyl-[(Z)-prop-1-enyl]azanium.

What is the SMILES notation for 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid;2-methylprop-2-enyl-[(Z)-prop-1-enyl]azanium?

The canonical SMILES for 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid;2-methylprop-2-enyl-[(Z)-prop-1-enyl]azanium is C=C(C)C[NH2+]/C=C\C.Cc1cccc(C(Cc2ccn(-c3ccc(Cl)cc3Cl)n2)C(=O)O)c1.

What is the InChIKey of 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid;2-methylprop-2-enyl-[(Z)-prop-1-enyl]azanium?

The InChIKey is UESVVZFCRGNORC-GUHKXDMSSA-O. The full InChI is InChI=1S/C19H16Cl2N2O2.C7H13N/c1-12-3-2-4-13(9-12)16(19(24)25)11-15-7-8-23(22-15)18-6-5-14(20)10-17(18)21;1-4-5-8-6-7(2)3/h2-10,16H,11H2,1H3,(H,24,25);4-5,8H,2,6H2,1,3H3/p+1/b;5-4-.

What are the key properties of 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid;2-methylprop-2-enyl-[(Z)-prop-1-enyl]azanium?

3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid;2-methylprop-2-enyl-[(Z)-prop-1-enyl]azanium has a molecular weight of 487.45 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid;2-methylprop-2-enyl-[(Z)-prop-1-enyl]azanium is sourced from PubChem (CID 142851657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).