(1Z)-4-bromo-N-hydroxy-3-methylbenzenecarboximidoyl chloride;3-(4-bromo-3-methylphenyl)-5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazole;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole

C32H31Br2ClF6N6O2 — CID 172988330

IUPAC(1Z)-4-bromo-N-hydroxy-3-methylbenzenecarboximidoyl chloride;3-(4-bromo-3-methylphenyl)-5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazole;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
SMILESC=C(c1cc(C)nn1C)C(F)(F)F.Cc1cc(/C(Cl)=N/O)ccc1Br.Cc1cc(C2=NOC(C)(c3cc(C(F)(F)F)nn3C)C2)ccc1Br
InChIInChI=1S/C16H15BrF3N3O.C8H7BrClNO.C8H9F3N2/c1-9-6-10(4-5-11(9)17)12-8-15(2,24-22-12)14-7-13(16(18,19)20)21-23(14)3;1-5-4-6(8(10)11-12)2-3-7(5)9;1-5-4-7(13(3)12-5)6(2)8(9,10)11/h4-7H,8H2,1-3H3;2-4,12H,1H3;4H,2H2,1,3H3/b;11-8-;
InChIKeyPAGQEGWBAXVZDC-XABDJGFHSA-N
MW840.89 g/mol
LogP9.99
Rot. Bonds4

About (1Z)-4-bromo-N-hydroxy-3-methylbenzenecarboximidoyl chloride;3-(4-bromo-3-methylphenyl)-5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazole;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole

(1Z)-4-bromo-N-hydroxy-3-methylbenzenecarboximidoyl chloride;3-(4-bromo-3-methylphenyl)-5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazole;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole (PubChem CID 172988330) has the molecular formula C32H31Br2ClF6N6O2 and a molecular weight of 840.89 g/mol. Its IUPAC name is (1Z)-4-bromo-N-hydroxy-3-methylbenzenecarboximidoyl chloride;3-(4-bromo-3-methylphenyl)-5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazole;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole.

Molecular Properties

Compound Name(1Z)-4-bromo-N-hydroxy-3-methylbenzenecarboximidoyl chloride;3-(4-bromo-3-methylphenyl)-5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazole;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
PubChem CID172988330
Molecular FormulaC32H31Br2ClF6N6O2
Molecular Weight840.89 g/mol
Exact Mass838.05
IUPAC Name(1Z)-4-bromo-N-hydroxy-3-methylbenzenecarboximidoyl chloride;3-(4-bromo-3-methylphenyl)-5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazole;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
SMILESC=C(c1cc(C)nn1C)C(F)(F)F.Cc1cc(/C(Cl)=N/O)ccc1Br.Cc1cc(C2=NOC(C)(c3cc(C(F)(F)F)nn3C)C2)ccc1Br
InChIInChI=1S/C16H15BrF3N3O.C8H7BrClNO.C8H9F3N2/c1-9-6-10(4-5-11(9)17)12-8-15(2,24-22-12)14-7-13(16(18,19)20)21-23(14)3;1-5-4-6(8(10)11-12)2-3-7(5)9;1-5-4-7(13(3)12-5)6(2)8(9,10)11/h4-7H,8H2,1-3H3;2-4,12H,1H3;4H,2H2,1,3H3/b;11-8-;
InChIKeyPAGQEGWBAXVZDC-XABDJGFHSA-N
XLogP9.99
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.89
LogP ≤ 59.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1Z)-4-bromo-N-hydroxy-3-methylbenzenecarboximidoyl chloride;3-(4-bromo-3-methylphenyl)-5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazole;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1Z)-4-bromo-N-hydroxy-3-methylbenzenecarboximidoyl chloride;3-(4-bromo-3-methylphenyl)-5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazole;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
The IUPAC name of (1Z)-4-bromo-N-hydroxy-3-methylbenzenecarboximidoyl chloride;3-(4-bromo-3-methylphenyl)-5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazole;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole (CID 172988330) is (1Z)-4-bromo-N-hydroxy-3-methylbenzenecarboximidoyl chloride;3-(4-bromo-3-methylphenyl)-5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazole;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole.
What is the SMILES notation for (1Z)-4-bromo-N-hydroxy-3-methylbenzenecarboximidoyl chloride;3-(4-bromo-3-methylphenyl)-5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazole;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
The canonical SMILES for (1Z)-4-bromo-N-hydroxy-3-methylbenzenecarboximidoyl chloride;3-(4-bromo-3-methylphenyl)-5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazole;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole is C=C(c1cc(C)nn1C)C(F)(F)F.Cc1cc(/C(Cl)=N/O)ccc1Br.Cc1cc(C2=NOC(C)(c3cc(C(F)(F)F)nn3C)C2)ccc1Br.
What is the InChIKey of (1Z)-4-bromo-N-hydroxy-3-methylbenzenecarboximidoyl chloride;3-(4-bromo-3-methylphenyl)-5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazole;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
The InChIKey is PAGQEGWBAXVZDC-XABDJGFHSA-N. The full InChI is InChI=1S/C16H15BrF3N3O.C8H7BrClNO.C8H9F3N2/c1-9-6-10(4-5-11(9)17)12-8-15(2,24-22-12)14-7-13(16(18,19)20)21-23(14)3;1-5-4-6(8(10)11-12)2-3-7(5)9;1-5-4-7(13(3)12-5)6(2)8(9,10)11/h4-7H,8H2,1-3H3;2-4,12H,1H3;4H,2H2,1,3H3/b;11-8-;.
What are the key properties of (1Z)-4-bromo-N-hydroxy-3-methylbenzenecarboximidoyl chloride;3-(4-bromo-3-methylphenyl)-5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazole;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
(1Z)-4-bromo-N-hydroxy-3-methylbenzenecarboximidoyl chloride;3-(4-bromo-3-methylphenyl)-5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazole;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole has a molecular weight of 840.89 g/mol, XLogP of 9.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4-bromo-N-hydroxy-3-methylbenzenecarboximidoyl chloride;3-(4-bromo-3-methylphenyl)-5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazole;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole is sourced from PubChem (CID 172988330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).